GENERAL INFO

Title: IM7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216219
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C33H33N2O2Rh
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1647.01245966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8974 3.5820 2.5184 5.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1627 -231.7181 -226.0401 11.4210 6.9839 -19.2759

JOB |

Energies

Energy Value Units
SCF Done: -1647.01245966 Eh
Zero-point correction 0.575533 Eh
Thermal correction to Energy 0.611158 Eh
Thermal correction to Enthalpy 0.612102 Eh
Thermal correction to Gibbs Free Energy 0.507720 Eh
Sum of electronic and zero-point Energies -1646.436926 Eh
Sum of electronic and thermal Energies -1646.401302 Eh
Sum of electronic and thermal Enthalpies -1646.400357 Eh
Sum of electronic and thermal Free Energies -1646.504739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8973 3.5820 2.5184 5.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1631 -231.7182 -226.0403 11.4211 6.9838 -19.2758

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