GENERAL INFO

Title: IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216332
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C26H35CoNO3
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: -2673.99504605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8308 -5.1889 3.6002 6.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7263 -168.4866 -164.3425 2.3769 12.1770 7.4942

JOB |

Energies

Energy Value Units
SCF Done: -2673.99504605 Eh
Zero-point correction 0.556634 Eh
Thermal correction to Energy 0.603353 Eh
Thermal correction to Enthalpy 0.604472 Eh
Thermal correction to Gibbs Free Energy 0.476233 Eh
Sum of electronic and zero-point Energies -2673.438412 Eh
Sum of electronic and thermal Energies -2673.391693 Eh
Sum of electronic and thermal Enthalpies -2673.390574 Eh
Sum of electronic and thermal Free Energies -2673.518813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8308 -5.1889 3.6002 6.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7263 -168.4866 -164.3425 2.3769 12.1770 7.4942

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