GENERAL INFO

Title: IM3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216230
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C35H37N2O4Rh
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: -1876.00947667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9268 1.2373 3.1772 8.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4623 -266.7580 -259.1150 0.9478 -10.7073 -14.3508

JOB |

Energies

Energy Value Units
SCF Done: -1876.00947667 Eh
Zero-point correction 0.642996 Eh
Thermal correction to Energy 0.684041 Eh
Thermal correction to Enthalpy 0.684986 Eh
Thermal correction to Gibbs Free Energy 0.569355 Eh
Sum of electronic and zero-point Energies -1875.366481 Eh
Sum of electronic and thermal Energies -1875.325435 Eh
Sum of electronic and thermal Enthalpies -1875.324491 Eh
Sum of electronic and thermal Free Energies -1875.440122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9268 1.2373 3.1772 8.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4623 -266.7579 -259.1150 0.9477 -10.7073 -14.3508

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