GENERAL INFO

Title: IM4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215847
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C35H39N3O4RhZn
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3711.05661572 Eh
Zero-point correction 0.671315 Eh
Thermal correction to Energy 0.749700 Eh
Thermal correction to Enthalpy 0.750977 Eh
Thermal correction to Gibbs Free Energy 0.537573 Eh
Sum of electronic and zero-point Energies -3710.385301 Eh
Sum of electronic and thermal Energies -3710.306915 Eh
Sum of electronic and thermal Enthalpies -3710.305639 Eh
Sum of electronic and thermal Free Energies -3710.519043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6701 1.0240 -0.0527 2.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2482 -250.9471 -231.5540 4.1673 -3.0393 -0.3882

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