GENERAL INFO

Title: ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66939
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3
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

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: -39.9517884004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0052 1.1571 4.0178 4.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2699 -13.0092 -15.6644 -1.9581 -2.7186 -1.5689

JOB |

Energies

Energy Value Units
SCF Done: -39.9517884004 Eh
Zero-point correction 0.029005 Eh
Thermal correction to Energy 0.031889 Eh
Thermal correction to Enthalpy 0.032833 Eh
Thermal correction to Gibbs Free Energy 0.009874 Eh
Sum of electronic and zero-point Energies -39.922784 Eh
Sum of electronic and thermal Energies -39.919899 Eh
Sum of electronic and thermal Enthalpies -39.918955 Eh
Sum of electronic and thermal Free Energies -39.941914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0052 1.1571 4.0178 4.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2699 -13.0092 -15.6644 -1.9581 -2.7186 -1.5689

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