GENERAL INFO

Title: 9c-Rh-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328975
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C56H60O9Rh2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -3063.21115774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7019 -0.6554 -2.5448 6.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.3700 -359.3908 -361.6755 5.9949 -3.1646 -0.9257

JOB |

Energies

Energy Value Units
SCF Done: -3063.21115774 Eh
Zero-point correction 1.038466 Eh
Thermal correction to Energy 1.108327 Eh
Thermal correction to Enthalpy 1.109271 Eh
Thermal correction to Gibbs Free Energy 0.925786 Eh
Sum of electronic and zero-point Energies -3062.172692 Eh
Sum of electronic and thermal Energies -3062.102831 Eh
Sum of electronic and thermal Enthalpies -3062.101887 Eh
Sum of electronic and thermal Free Energies -3062.285371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7019 -0.6554 -2.5448 6.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.3700 -359.3909 -361.6756 5.9949 -3.1646 -0.9257

Report data Creative Commons License
This HTML file Creative Commons License