GENERAL INFO

Title: IM5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216329
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C40H47CoNO6
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: -3439.88427184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3344 4.5091 -5.0428 6.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0086 -226.1867 -258.6172 -8.6931 -2.2954 -12.6417

JOB |

Energies

Energy Value Units
SCF Done: -3439.88427184 Eh
Zero-point correction 0.788494 Eh
Thermal correction to Energy 0.855594 Eh
Thermal correction to Enthalpy 0.856712 Eh
Thermal correction to Gibbs Free Energy 0.684105 Eh
Sum of electronic and zero-point Energies -3439.095778 Eh
Sum of electronic and thermal Energies -3439.028678 Eh
Sum of electronic and thermal Enthalpies -3439.027559 Eh
Sum of electronic and thermal Free Energies -3439.200167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3344 4.5091 -5.0427 6.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0086 -226.1867 -258.6172 -8.6931 -2.2953 -12.6417

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