GENERAL INFO

Title: /model_system CHCR_H-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315475
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C15H18O10Rh2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1553.88315521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6985 0.1589 2.2966 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3246 -169.5644 -172.9583 8.4404 -1.7517 3.9079

JOB |

Energies

Energy Value Units
SCF Done: -1553.88315521 Eh
Zero-point correction 0.331641 Eh
Thermal correction to Energy 0.360146 Eh
Thermal correction to Enthalpy 0.361090 Eh
Thermal correction to Gibbs Free Energy 0.272305 Eh
Sum of electronic and zero-point Energies -1553.551514 Eh
Sum of electronic and thermal Energies -1553.523009 Eh
Sum of electronic and thermal Enthalpies -1553.522065 Eh
Sum of electronic and thermal Free Energies -1553.610850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6985 0.1589 2.2966 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3246 -169.5644 -172.9583 8.4404 -1.7517 3.9079

Report data Creative Commons License
This HTML file Creative Commons License