GENERAL INFO

Title: /DT-BM NF-BM-P1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93400
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 2.453000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -76.4636072122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.0452 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3737 -4.2909 -6.1277 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4636072122 Eh
Zero-point correction 0.021238 Eh
Thermal correction to Energy 0.024074 Eh
Thermal correction to Enthalpy 0.025018 Eh
Thermal correction to Gibbs Free Energy 0.003594 Eh
Sum of electronic and zero-point Energies -76.442369 Eh
Sum of electronic and thermal Energies -76.439534 Eh
Sum of electronic and thermal Enthalpies -76.438589 Eh
Sum of electronic and thermal Free Energies -76.460014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0452 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3737 -4.2909 -6.1277 -0.0000 -0.0000 0.0000

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