GENERAL INFO

Title: ch3h2o_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67020
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5O
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: -116.175383196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0563 2.8407 2.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4334 -8.0157 -4.6580 0.0008 0.0003 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -116.175383196 Eh
Zero-point correction 0.063487 Eh
Thermal correction to Energy 0.066937 Eh
Thermal correction to Enthalpy 0.067881 Eh
Thermal correction to Gibbs Free Energy 0.040387 Eh
Sum of electronic and zero-point Energies -116.111896 Eh
Sum of electronic and thermal Energies -116.108446 Eh
Sum of electronic and thermal Enthalpies -116.107502 Eh
Sum of electronic and thermal Free Energies -116.134996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0563 2.8407 2.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4334 -8.0157 -4.6580 0.0008 0.0003 -0.0266

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