GENERAL INFO

Title: /Scaling_factors CO_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308476
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -113.224061398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1985 0.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.3874 -10.3874 -12.3623 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.224061398 Eh
Zero-point correction 0.004845 Eh
Thermal correction to Energy 0.007205 Eh
Thermal correction to Enthalpy 0.008150 Eh
Thermal correction to Gibbs Free Energy -0.014293 Eh
Sum of electronic and zero-point Energies -113.219217 Eh
Sum of electronic and thermal Energies -113.216856 Eh
Sum of electronic and thermal Enthalpies -113.215912 Eh
Sum of electronic and thermal Free Energies -113.238354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1985 0.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.3874 -10.3874 -12.3623 0.0000 0.0000 0.0000

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