GENERAL INFO

Title: pm1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67493
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: CH5O
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: 1 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: -116.111770446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5689 -1.6497 -0.4114 2.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4672 -5.7740 -8.2401 1.9454 -0.1942 0.1587

JOB |

Energies

Energy Value Units
SCF Done: -116.111770446 Eh
Zero-point correction 0.064801 Eh
Thermal correction to Energy 0.068348 Eh
Thermal correction to Enthalpy 0.069292 Eh
Thermal correction to Gibbs Free Energy 0.041625 Eh
Sum of electronic and zero-point Energies -116.046969 Eh
Sum of electronic and thermal Energies -116.043423 Eh
Sum of electronic and thermal Enthalpies -116.042479 Eh
Sum of electronic and thermal Free Energies -116.070145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5689 -1.6497 -0.4114 2.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.4672 -5.7740 -8.2401 1.9454 -0.1942 0.1587

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