GENERAL INFO

Title: /Scaling_factors CO_(opt-freq)_-_M06-2X_3-21G_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308341
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CO
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -112.624792826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1137 0.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9312 -9.9312 -12.5120 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -112.624792826 Eh
Zero-point correction 0.004911 Eh
Thermal correction to Energy 0.007272 Eh
Thermal correction to Enthalpy 0.008216 Eh
Thermal correction to Gibbs Free Energy -0.014244 Eh
Sum of electronic and zero-point Energies -112.619881 Eh
Sum of electronic and thermal Energies -112.617521 Eh
Sum of electronic and thermal Enthalpies -112.616577 Eh
Sum of electronic and thermal Free Energies -112.639037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1137 0.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9312 -9.9312 -12.5120 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License