GENERAL INFO
Title:
h2o
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/4260
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Besalú-Sala, Pau
Formula:
H2O
Calculation type:
Single point Structure
Method(s):
RHF
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-76.0407617404
Eh
Energy
Value
Units
HF
-76.0407617
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
-2.0160
-0.0000
2.0160
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-7.6087
-6.0377
-4.2868
0.0000
0.0000
-0.0000
Report data
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