GENERAL INFO

Title: 000000961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 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: -1 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -75.6644122928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5506 -0.1866 -1.0344 1.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0284 -8.3488 -7.1131 -0.1226 -0.6799 0.2304

JOB |

Energies

Energy Value Units
SCF Done: -75.6644122180 Eh
Zero-point correction 0.007424 Eh
Thermal correction to Energy 0.009785 Eh
Thermal correction to Enthalpy 0.010729 Eh
Thermal correction to Gibbs Free Energy -0.008920 Eh
Sum of electronic and zero-point Energies -75.656988 Eh
Sum of electronic and thermal Energies -75.654627 Eh
Sum of electronic and thermal Enthalpies -75.653683 Eh
Sum of electronic and thermal Free Energies -75.673333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.6230 1.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.3903 -8.3903 -6.9649 0.0000 0.0000 0.0000

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