GENERAL INFO

Title: GD3bjH2O
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/733
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - 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= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -76.4257012912 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8414 -0.0000 1.2894 2.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8997 -7.1338 -4.5263 0.0000 -0.5129 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4257012912 Eh
Zero-point correction 0.021327 Eh
Thermal correction to Energy 0.024162 Eh
Thermal correction to Enthalpy 0.025106 Eh
Thermal correction to Gibbs Free Energy 0.003013 Eh
Sum of electronic and zero-point Energies -76.404374 Eh
Sum of electronic and thermal Energies -76.401539 Eh
Sum of electronic and thermal Enthalpies -76.400595 Eh
Sum of electronic and thermal Free Energies -76.422689 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8414 0.0000 1.2894 2.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8997 -7.1338 -4.5263 -0.0000 -0.5129 0.0000

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