GENERAL INFO

Title: /Scaling_factors CO_(opt-freq)_-_OPBE_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308461
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CO
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -113.289481964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2163 0.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2481 -10.2481 -12.2001 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.289481964 Eh
Zero-point correction 0.004881 Eh
Thermal correction to Energy 0.007242 Eh
Thermal correction to Enthalpy 0.008186 Eh
Thermal correction to Gibbs Free Energy -0.014256 Eh
Sum of electronic and zero-point Energies -113.284601 Eh
Sum of electronic and thermal Energies -113.282240 Eh
Sum of electronic and thermal Enthalpies -113.281296 Eh
Sum of electronic and thermal Free Energies -113.303738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2163 0.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2481 -10.2481 -12.2001 0.0000 0.0000 0.0000

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