GENERAL INFO

Title: IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216333
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C28H38CoNO5
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

JOB |

Energies

Energy Value Units
SCF Done: -2902.56323414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9194 4.6514 1.5156 5.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9704 -212.4506 -212.5580 17.5760 5.4098 0.4499

JOB |

Energies

Energy Value Units
SCF Done: -2902.56323414 Eh
Zero-point correction 0.607574 Eh
Thermal correction to Energy 0.661892 Eh
Thermal correction to Enthalpy 0.663011 Eh
Thermal correction to Gibbs Free Energy 0.514005 Eh
Sum of electronic and zero-point Energies -2901.955660 Eh
Sum of electronic and thermal Energies -2901.901342 Eh
Sum of electronic and thermal Enthalpies -2901.900224 Eh
Sum of electronic and thermal Free Energies -2902.049229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9194 4.6514 1.5156 5.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9703 -212.4505 -212.5580 17.5759 5.4098 0.4499

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