GENERAL INFO

Title: /Scaling_factors CH4_(opt-freq)_-_OPBE_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308463
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CH4
Calculation type: Geometry optimization Minimum
Method(s): ROPBE
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: -40.5155069308 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
-8.3476 -8.3476 -8.3476 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -40.5155069308 Eh
Zero-point correction 0.044062 Eh
Thermal correction to Energy 0.046939 Eh
Thermal correction to Enthalpy 0.047883 Eh
Thermal correction to Gibbs Free Energy 0.026737 Eh
Sum of electronic and zero-point Energies -40.471445 Eh
Sum of electronic and thermal Energies -40.468568 Eh
Sum of electronic and thermal Enthalpies -40.467624 Eh
Sum of electronic and thermal Free Energies -40.488770 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
-8.3476 -8.3476 -8.3476 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License