GENERAL INFO

Title: /B12X11NH3/_H2O__0_ H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321425
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -76.4672471781 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.9428 1.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5242 -4.3781 -6.3205 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4672471781 Eh
Zero-point correction 0.021314 Eh
Thermal correction to Energy 0.024149 Eh
Thermal correction to Enthalpy 0.025093 Eh
Thermal correction to Gibbs Free Energy 0.003674 Eh
Sum of electronic and zero-point Energies -76.445933 Eh
Sum of electronic and thermal Energies -76.443098 Eh
Sum of electronic and thermal Enthalpies -76.442154 Eh
Sum of electronic and thermal Free Energies -76.463573 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.9428 1.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5242 -4.3781 -6.3205 0.0000 0.0000 -0.0000

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