GENERAL INFO

Title: /Scaling_factors CH4_(opt-freq)_-_wB97X-D_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308418
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CH4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group TD NOp 24

JOB |

Energies

Energy Value Units
SCF Done: -40.5182010601 Eh

Mulliken charges

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
-8.3712 -8.3712 -8.3712 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -40.5182010601 Eh
Zero-point correction 0.044925 Eh
Thermal correction to Energy 0.047793 Eh
Thermal correction to Enthalpy 0.048737 Eh
Thermal correction to Gibbs Free Energy 0.027616 Eh
Sum of electronic and zero-point Energies -40.473276 Eh
Sum of electronic and thermal Energies -40.470408 Eh
Sum of electronic and thermal Enthalpies -40.469464 Eh
Sum of electronic and thermal Free Energies -40.490585 Eh

IR spectrum

Selected frequency:

Mulliken charges

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
-8.3712 -8.3712 -8.3712 0.0000 0.0000 -0.0000

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