Electronic Structures - Chemistry

chemistry.emory.edu

Electronic Structures - Chemistry

12

1 2 3

1 O 8.341554 .262244 .262244

2 H .262244 .322750 -.018015

3 H .262244 -.018015 .322750

Total atomic charges:

1

1 O -.866042

2 H .433021

3 H .433021

Sum of Mulliken charges= .00000

Atomic charges with hydrogens summed into heavy atoms:

1

1 O .000000

2 H .000000

3 H .000000

Sum of Mulliken charges= .00000

Electronic spatial extent (au): = 19.1078

Charge= .0000 electrons

Dipole moment (Debye):

X= .0000 Y= .0000 Z= -2.2270 Tot= 2.2270

Quadrupole moment (Debye-Ang):

XX= -7.2530 YY= -4.0828 ZZ= -5.9962

XY= .0000 XZ= .0000 YZ= .0000

Octapole moment (Debye-Ang**2):

XXX= .0000 YYY= .0000 ZZZ= -1.4282 XYY= .0000

XXY= .0000 XXZ= -.3752 XZZ= .0000 YZZ= .0000

YYZ= -1.4212 XYZ= .0000

Hexadecapole moment (Debye-Ang**3):

XXXX= -5.2365 YYYY= -5.5383 ZZZZ= -6.1377 XXXY= .0000

XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000

ZZZY= .0000 XXYY= -2.0762 XXZZ= -1.9476 YYZZ= -1.5987

XXYZ= .0000 YYXZ= .0000 ZZXY= .0000

N-N= 9.072518192003D+00 E-N=-1.986097369779D+02 KE= 7.577092287728D+01

Symmetry A1 KE= 6.772251853541D+01

Symmetry A2 KE= 2.287797476747D-34

Symmetry B1 KE= 4.556826042745D+00

Symmetry B2 KE= 3.491578299122D+00

1\1\GINC-PP14\SP\RHF\6-31G(d)\H2O1\CHEM430\09-Oct-2002\0\\# RHF/6-31G*

\\H20 SIngle Point Calculations\\0,1\O\H,1,0.97\H,1,0.97,2,105.\\Versi

on=IBM-RS6000-G98RevA.7\State=1-A1\HF=-76.0097026\RMSD=3.112e-05\Dipol

e=0.6951155,0.,0.5333809\PG=C02V [C2(O1),SGV(H2)]\\@

By Jamal Musaev

More magazines by this user
Similar magazines