GENERAL INFO

Title: /fe_ch4 ch4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216726
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: CH4
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - 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: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -40.4919078752 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2726 -8.2726 -8.2726 0.0001 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -40.4919078752 Eh
Zero-point correction 0.044555 Eh
Thermal correction to Energy 0.047425 Eh
Thermal correction to Enthalpy 0.048370 Eh
Thermal correction to Gibbs Free Energy 0.024868 Eh
Sum of electronic and zero-point Energies -40.447353 Eh
Sum of electronic and thermal Energies -40.444483 Eh
Sum of electronic and thermal Enthalpies -40.443538 Eh
Sum of electronic and thermal Free Energies -40.467040 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2726 -8.2726 -8.2726 0.0001 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -40.4919078752 Eh

Energy Value Units
HF -40.4919079 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.2726 -8.2726 -8.2726 0.0001 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -40.5371120426 Eh

Energy Value Units
HF -40.537112 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.4060 -8.4060 -8.4060 0.0001 -0.0001 0.0001

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