GENERAL INFO

Title: catalyst
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216335
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C14H21CoO4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 353.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2229.24529310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2568 -0.2867 -1.0372 4.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0621 -109.5128 -121.9123 -2.2707 4.8216 3.2121

JOB |

Energies

Energy Value Units
SCF Done: -2229.24529310 Eh
Zero-point correction 0.325395 Eh
Thermal correction to Energy 0.357011 Eh
Thermal correction to Enthalpy 0.358130 Eh
Thermal correction to Gibbs Free Energy 0.257168 Eh
Sum of electronic and zero-point Energies -2228.919898 Eh
Sum of electronic and thermal Energies -2228.888282 Eh
Sum of electronic and thermal Enthalpies -2228.887163 Eh
Sum of electronic and thermal Free Energies -2228.988125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2568 -0.2868 -1.0372 4.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0621 -109.5127 -121.9123 -2.2707 4.8216 3.2121

Report data Creative Commons License
This HTML file Creative Commons License