GENERAL INFO

Title: methane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480678
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: CH4
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -40.4429360203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2232 -8.2229 -8.2228 -0.0001 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -40.4429360203 Eh
Zero-point correction 0.044099 Eh
Thermal correction to Energy 0.046978 Eh
Thermal correction to Enthalpy 0.047922 Eh
Thermal correction to Gibbs Free Energy 0.024412 Eh
Sum of electronic and zero-point Energies -40.398837 Eh
Sum of electronic and thermal Energies -40.395958 Eh
Sum of electronic and thermal Enthalpies -40.395014 Eh
Sum of electronic and thermal Free Energies -40.418524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2232 -8.2229 -8.2228 -0.0001 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -40.4922798756 Eh

Energy Value Units
HF -40.4922799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0001 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.4265 -8.4262 -8.4262 -0.0001 -0.0000 0.0000

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