GENERAL INFO

Title: 000024602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -76.3281333009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8106 1.3405 -0.9471 2.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3630 -5.0699 -5.8142 0.1392 -0.9500 1.2471

JOB |

Energies

Energy Value Units
SCF Done: -76.3281323497 Eh
Zero-point correction 0.020207 Eh
Thermal correction to Energy 0.023044 Eh
Thermal correction to Enthalpy 0.023988 Eh
Thermal correction to Gibbs Free Energy 0.001858 Eh
Sum of electronic and zero-point Energies -76.307925 Eh
Sum of electronic and thermal Energies -76.305089 Eh
Sum of electronic and thermal Enthalpies -76.304144 Eh
Sum of electronic and thermal Free Energies -76.326275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4438 0.0000 2.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.0396 -6.3986 -7.4445 0.0000 0.0000 0.0000

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