GENERAL INFO

Title: IM5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215846
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: -3711.07011845 Eh
Zero-point correction 0.673258 Eh
Thermal correction to Energy 0.750673 Eh
Thermal correction to Enthalpy 0.751949 Eh
Thermal correction to Gibbs Free Energy 0.544121 Eh
Sum of electronic and zero-point Energies -3710.396861 Eh
Sum of electronic and thermal Energies -3710.319446 Eh
Sum of electronic and thermal Enthalpies -3710.318169 Eh
Sum of electronic and thermal Free Energies -3710.525997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2667 1.5604 -0.6990 12.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0643 -229.2152 -252.6097 -12.7504 0.5344 4.4448

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