GENERAL INFO

Title: /Isolated molecules Water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501141
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): m06l
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -76.4552924033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.4483 0.0000 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.1380 -6.1417 -7.5540 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4552924099 Eh
Zero-point correction 0.021142 Eh
Thermal correction to Energy 0.023978 Eh
Thermal correction to Enthalpy 0.024922 Eh
Thermal correction to Gibbs Free Energy 0.002837 Eh
Sum of electronic and zero-point Energies -76.434150 Eh
Sum of electronic and thermal Energies -76.431315 Eh
Sum of electronic and thermal Enthalpies -76.430370 Eh
Sum of electronic and thermal Free Energies -76.452455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.4483 -0.0000 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.1380 -6.1417 -7.5540 -0.0000 -0.0000 0.0000

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