GENERAL INFO

Title: H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/61738
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -76.3919095516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7826 0.8188 -1.2442 2.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.6259 -5.7691 -14.0541 -1.2571 3.2505 2.9331

JOB |

Energies

Energy Value Units
SCF Done: -76.3919095516 Eh
Zero-point correction 0.021567 Eh
Thermal correction to Energy 0.024402 Eh
Thermal correction to Enthalpy 0.025346 Eh
Thermal correction to Gibbs Free Energy 0.003258 Eh
Sum of electronic and zero-point Energies -76.370342 Eh
Sum of electronic and thermal Energies -76.367508 Eh
Sum of electronic and thermal Enthalpies -76.366564 Eh
Sum of electronic and thermal Free Energies -76.388651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7826 0.8188 -1.2442 2.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.6259 -5.7691 -14.0541 -1.2571 3.2505 2.9331

Report data Creative Commons License
This HTML file Creative Commons License