GENERAL INFO

Title: /Scaling_factors CO2_(opt-freq)_-_M06-2X_3-21G_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308340
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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 D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -187.437689039 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
-14.4842 -14.4842 -20.3405 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -187.437689039 Eh
Zero-point correction 0.011125 Eh
Thermal correction to Energy 0.013824 Eh
Thermal correction to Enthalpy 0.014768 Eh
Thermal correction to Gibbs Free Energy -0.009631 Eh
Sum of electronic and zero-point Energies -187.426564 Eh
Sum of electronic and thermal Energies -187.423865 Eh
Sum of electronic and thermal Enthalpies -187.422921 Eh
Sum of electronic and thermal Free Energies -187.447320 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
-14.4842 -14.4842 -20.3405 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License