GENERAL INFO

Title: /Water/EG_LG_water nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32771
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH2NO
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: -169.475000599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3124 0.9082 -8.5308 9.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0213 -20.1813 -40.8697 0.3738 2.7183 -2.8916

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Energies

Energy Value Units
SCF Done: -169.475000599 Eh
Zero-point correction 0.032540 Eh
Thermal correction to Energy 0.035653 Eh
Thermal correction to Enthalpy 0.036597 Eh
Thermal correction to Gibbs Free Energy 0.008604 Eh
Sum of electronic and zero-point Energies -169.442460 Eh
Sum of electronic and thermal Energies -169.439348 Eh
Sum of electronic and thermal Enthalpies -169.438404 Eh
Sum of electronic and thermal Free Energies -169.466397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3124 0.9082 -8.5308 9.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0213 -20.1813 -40.8697 0.3738 2.7183 -2.8916

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