GENERAL INFO

Title: /DCM/EG_LG_DCM nhcho_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32820
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH2NO
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: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -169.452243694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5125 3.8092 -0.0009 4.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2136 -22.9442 -21.7400 -2.7808 0.0033 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -169.452243694 Eh
Zero-point correction 0.032268 Eh
Thermal correction to Energy 0.035388 Eh
Thermal correction to Enthalpy 0.036332 Eh
Thermal correction to Gibbs Free Energy 0.008338 Eh
Sum of electronic and zero-point Energies -169.419976 Eh
Sum of electronic and thermal Energies -169.416855 Eh
Sum of electronic and thermal Enthalpies -169.415911 Eh
Sum of electronic and thermal Free Energies -169.443905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5125 3.8092 -0.0009 4.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2136 -22.9442 -21.7400 -2.7808 0.0033 -0.0009

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