GENERAL INFO

Title: IM4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216330
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C40H45CoNO5
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3363.52781036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7144 -1.4616 1.0594 7.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9955 -254.0550 -254.0285 -6.4633 -8.9187 -8.4987

JOB |

Energies

Energy Value Units
SCF Done: -3363.52781036 Eh
Zero-point correction 0.761366 Eh
Thermal correction to Energy 0.826108 Eh
Thermal correction to Enthalpy 0.827227 Eh
Thermal correction to Gibbs Free Energy 0.659195 Eh
Sum of electronic and zero-point Energies -3362.766444 Eh
Sum of electronic and thermal Energies -3362.701702 Eh
Sum of electronic and thermal Enthalpies -3362.700584 Eh
Sum of electronic and thermal Free Energies -3362.868615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7144 -1.4616 1.0594 7.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9955 -254.0550 -254.0284 -6.4633 -8.9187 -8.4988

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