GENERAL INFO

Title: /Water/EG_LG_water hcooo_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32775
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CHO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -264.520625140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8397 6.0660 -0.0000 6.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0524 -31.8324 -24.4514 -5.2499 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -264.520625140 Eh
Zero-point correction 0.024172 Eh
Thermal correction to Energy 0.027912 Eh
Thermal correction to Enthalpy 0.028856 Eh
Thermal correction to Gibbs Free Energy -0.001771 Eh
Sum of electronic and zero-point Energies -264.496454 Eh
Sum of electronic and thermal Energies -264.492713 Eh
Sum of electronic and thermal Enthalpies -264.491769 Eh
Sum of electronic and thermal Free Energies -264.522397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8397 6.0660 -0.0000 6.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0524 -31.8324 -24.4514 -5.2499 -0.0000 0.0000

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