GENERAL INFO

Title: IM6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216220
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: -1647.04746487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9338 0.1716 -3.8447 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8274 -228.6023 -234.9439 -24.9073 0.8640 7.7407

JOB |

Energies

Energy Value Units
SCF Done: -1647.04746487 Eh
Zero-point correction 0.577691 Eh
Thermal correction to Energy 0.613593 Eh
Thermal correction to Enthalpy 0.614537 Eh
Thermal correction to Gibbs Free Energy 0.509363 Eh
Sum of electronic and zero-point Energies -1646.469773 Eh
Sum of electronic and thermal Energies -1646.433872 Eh
Sum of electronic and thermal Enthalpies -1646.432927 Eh
Sum of electronic and thermal Free Energies -1646.538102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9338 0.1717 -3.8447 4.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8275 -228.6025 -234.9438 -24.9073 0.8640 7.7407

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