GENERAL INFO

Title: CH4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2266
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
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 n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -40.5175777784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2463 -8.2453 -8.2451 0.0005 0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -40.5175777784 Eh
Zero-point correction 0.045125 Eh
Thermal correction to Energy 0.047990 Eh
Thermal correction to Enthalpy 0.048934 Eh
Thermal correction to Gibbs Free Energy 0.025453 Eh
Sum of electronic and zero-point Energies -40.472452 Eh
Sum of electronic and thermal Energies -40.469588 Eh
Sum of electronic and thermal Enthalpies -40.468644 Eh
Sum of electronic and thermal Free Energies -40.492125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2463 -8.2453 -8.2451 0.0005 0.0008 0.0004

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