GENERAL INFO

Title: CH2O-m06l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: CH2O
Calculation type: Geometry optimization Minimum
Method(s): RM06L - 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 SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -114.492750605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9533 0.0055 0.0001 2.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.5179 -11.4463 -11.5460 -6.2867 0.0820 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -114.492750605 Eh
Zero-point correction 0.026638 Eh
Thermal correction to Energy 0.029506 Eh
Thermal correction to Enthalpy 0.030450 Eh
Thermal correction to Gibbs Free Energy 0.004966 Eh
Sum of electronic and zero-point Energies -114.466113 Eh
Sum of electronic and thermal Energies -114.463245 Eh
Sum of electronic and thermal Enthalpies -114.462301 Eh
Sum of electronic and thermal Free Energies -114.487785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9533 0.0055 0.0001 2.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.5179 -11.4463 -11.5460 -6.2867 0.0820 0.0027

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