GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Minima Water_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RM062X - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -76.4323158176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2648 1.7931 0.0000 2.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.6163 -4.6583 -7.4100 0.9586 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4323158176 Eh
Zero-point correction 0.021299 Eh
Thermal correction to Energy 0.024134 Eh
Thermal correction to Enthalpy 0.025079 Eh
Thermal correction to Gibbs Free Energy 0.002998 Eh
Sum of electronic and zero-point Energies -76.411017 Eh
Sum of electronic and thermal Energies -76.408181 Eh
Sum of electronic and thermal Enthalpies -76.407237 Eh
Sum of electronic and thermal Free Energies -76.429318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2648 1.7931 0.0000 2.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.6163 -4.6583 -7.4100 0.9586 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License