GENERAL INFO

Title: CH2O-OPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: CH2O
Calculation type: Geometry optimization Minimum
Method(s): ROPBE
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 SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -114.456340312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9482 0.0055 0.0003 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.5127 -11.4925 -11.7197 -6.2761 0.0816 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -114.456340312 Eh
Zero-point correction 0.026416 Eh
Thermal correction to Energy 0.029288 Eh
Thermal correction to Enthalpy 0.030232 Eh
Thermal correction to Gibbs Free Energy 0.004731 Eh
Sum of electronic and zero-point Energies -114.429924 Eh
Sum of electronic and thermal Energies -114.427052 Eh
Sum of electronic and thermal Enthalpies -114.426108 Eh
Sum of electronic and thermal Free Energies -114.451610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9482 0.0055 0.0003 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.5127 -11.4925 -11.7197 -6.2761 0.0816 0.0076

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