GENERAL INFO

Title: ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67044
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -39.9617739595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1444 1.2375 4.0739 4.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0908 -12.8822 -15.6252 -1.9128 -2.7795 -1.6042

JOB |

Energies

Energy Value Units
SCF Done: -39.9617739595 Eh
Zero-point correction 0.029090 Eh
Thermal correction to Energy 0.031972 Eh
Thermal correction to Enthalpy 0.032916 Eh
Thermal correction to Gibbs Free Energy 0.009962 Eh
Sum of electronic and zero-point Energies -39.932684 Eh
Sum of electronic and thermal Energies -39.929802 Eh
Sum of electronic and thermal Enthalpies -39.928858 Eh
Sum of electronic and thermal Free Energies -39.951811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1444 1.2375 4.0739 4.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0908 -12.8822 -15.6252 -1.9128 -2.7795 -1.6042

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