GENERAL INFO

Title: 000123332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -76.6182395319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6122 -0.2972 -0.8411 1.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.5132 -2.3856 -4.7394 -0.6711 -1.9745 -0.9517

JOB |

Energies

Energy Value Units
SCF Done: -76.6182392996 Eh
Zero-point correction 0.033878 Eh
Thermal correction to Energy 0.036880 Eh
Thermal correction to Enthalpy 0.037824 Eh
Thermal correction to Gibbs Free Energy 0.014691 Eh
Sum of electronic and zero-point Energies -76.584361 Eh
Sum of electronic and thermal Energies -76.581360 Eh
Sum of electronic and thermal Enthalpies -76.580415 Eh
Sum of electronic and thermal Free Energies -76.603548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0121 0.0180 0.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.0352 -2.0814 -6.7652 0.0000 0.0000 0.0000

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