GENERAL INFO

Title: /Scaling_factors CO_(opt-freq)_-_M06-2X_def2-TZVP_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308222
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: -113.322295437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0532 0.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2297 -10.2297 -12.1381 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.322295437 Eh
Zero-point correction 0.005196 Eh
Thermal correction to Energy 0.007557 Eh
Thermal correction to Enthalpy 0.008501 Eh
Thermal correction to Gibbs Free Energy -0.013913 Eh
Sum of electronic and zero-point Energies -113.317099 Eh
Sum of electronic and thermal Energies -113.314739 Eh
Sum of electronic and thermal Enthalpies -113.313795 Eh
Sum of electronic and thermal Free Energies -113.336208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0532 0.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2297 -10.2297 -12.1381 0.0000 0.0000 0.0000

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