GENERAL INFO

Title: /PathA CO
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5058
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: CO
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -113.260466282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0694 0.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9104 -9.9104 -11.9762 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.260466282 Eh
Zero-point correction 0.005034 Eh
Thermal correction to Energy 0.007395 Eh
Thermal correction to Enthalpy 0.008339 Eh
Thermal correction to Gibbs Free Energy -0.014098 Eh
Sum of electronic and zero-point Energies -113.255432 Eh
Sum of electronic and thermal Energies -113.253071 Eh
Sum of electronic and thermal Enthalpies -113.252127 Eh
Sum of electronic and thermal Free Energies -113.274564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0694 0.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9104 -9.9104 -11.9762 0.0000 0.0000 0.0000

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