GENERAL INFO

Title: IM6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215845
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C35H39N3O4RhZn
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -3711.01836762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3627 -2.7271 3.3425 20.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2585 -229.4650 -243.1422 11.9619 -11.4251 10.4887

JOB |

Energies

Energy Value Units
SCF Done: -3711.01836762 Eh
Zero-point correction 0.669074 Eh
Thermal correction to Energy 0.748108 Eh
Thermal correction to Enthalpy 0.749385 Eh
Thermal correction to Gibbs Free Energy 0.536443 Eh
Sum of electronic and zero-point Energies -3710.349294 Eh
Sum of electronic and thermal Energies -3710.270260 Eh
Sum of electronic and thermal Enthalpies -3710.268983 Eh
Sum of electronic and thermal Free Energies -3710.481925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3627 -2.7271 3.3425 20.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2587 -229.4650 -243.1422 11.9619 -11.4251 10.4886

Report data Creative Commons License
This HTML file Creative Commons License