GENERAL INFO

Title: meoh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93220
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: CH4O
Calculation type: Geometry optimization Minimum
Method(s): b3lyp nosymm - 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 UFF
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -115.720317782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7474 0.0014 -0.8878 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8874 -13.5249 -12.5090 0.0008 2.2910 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -115.720317782 Eh
Zero-point correction 0.051350 Eh
Thermal correction to Energy 0.054654 Eh
Thermal correction to Enthalpy 0.055598 Eh
Thermal correction to Gibbs Free Energy 0.028612 Eh
Sum of electronic and zero-point Energies -115.668967 Eh
Sum of electronic and thermal Energies -115.665664 Eh
Sum of electronic and thermal Enthalpies -115.664719 Eh
Sum of electronic and thermal Free Energies -115.691706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7474 0.0014 -0.8878 1.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8874 -13.5249 -12.5090 0.0008 2.2910 -0.0029

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