GENERAL INFO

Title: /Scaling_factors CO_(opt-freq)_-_wB97X-D_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308416
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
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: -113.310457134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0959 0.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2464 -10.2464 -12.2392 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.310457134 Eh
Zero-point correction 0.005111 Eh
Thermal correction to Energy 0.007472 Eh
Thermal correction to Enthalpy 0.008416 Eh
Thermal correction to Gibbs Free Energy -0.014003 Eh
Sum of electronic and zero-point Energies -113.305346 Eh
Sum of electronic and thermal Energies -113.302985 Eh
Sum of electronic and thermal Enthalpies -113.302041 Eh
Sum of electronic and thermal Free Energies -113.324461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0959 0.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2464 -10.2464 -12.2392 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License