GENERAL INFO

Title: ch4_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66910
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4
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: 0 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: -40.5281681668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.4958 -8.4959 -8.4960 0.0000 -0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -40.5281681668 Eh
Zero-point correction 0.044530 Eh
Thermal correction to Energy 0.047399 Eh
Thermal correction to Enthalpy 0.048343 Eh
Thermal correction to Gibbs Free Energy 0.024864 Eh
Sum of electronic and zero-point Energies -40.483638 Eh
Sum of electronic and thermal Energies -40.480770 Eh
Sum of electronic and thermal Enthalpies -40.479825 Eh
Sum of electronic and thermal Free Energies -40.503304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.4958 -8.4959 -8.4960 0.0000 -0.0000 -0.0001

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