GENERAL INFO

Title: SM14b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88090
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: CH4O
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: 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: -115.717533455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 -0.8469 1.7161 1.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5309 -12.4706 -11.9178 0.0561 0.0317 2.2874

JOB |

Energies

Energy Value Units
SCF Done: -115.717533455 Eh
Zero-point correction 0.051363 Eh
Thermal correction to Energy 0.054663 Eh
Thermal correction to Enthalpy 0.055607 Eh
Thermal correction to Gibbs Free Energy 0.028629 Eh
Sum of electronic and zero-point Energies -115.666171 Eh
Sum of electronic and thermal Energies -115.662870 Eh
Sum of electronic and thermal Enthalpies -115.661926 Eh
Sum of electronic and thermal Free Energies -115.688904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 -0.8469 1.7161 1.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5309 -12.4706 -11.9178 0.0561 0.0317 2.2874

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