GENERAL INFO

Title: m1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67508
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: CH4O
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -115.717531482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3976 -0.2345 1.8580 1.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4946 -11.0920 -14.3589 -1.0435 0.3636 1.6621

JOB |

Energies

Energy Value Units
SCF Done: -115.717531482 Eh
Zero-point correction 0.051347 Eh
Thermal correction to Energy 0.054652 Eh
Thermal correction to Enthalpy 0.055596 Eh
Thermal correction to Gibbs Free Energy 0.028608 Eh
Sum of electronic and zero-point Energies -115.666184 Eh
Sum of electronic and thermal Energies -115.662879 Eh
Sum of electronic and thermal Enthalpies -115.661935 Eh
Sum of electronic and thermal Free Energies -115.688923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3976 -0.2345 1.8580 1.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.4946 -11.0920 -14.3589 -1.0435 0.3636 1.6621

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