GENERAL INFO

Title: /model_system 3_H-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315463
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: -1553.81237281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5536 0.1053 2.2219 6.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6677 -161.7409 -173.8680 6.5646 -4.0823 -3.0945

JOB |

Energies

Energy Value Units
SCF Done: -1553.81237281 Eh
Zero-point correction 0.327164 Eh
Thermal correction to Energy 0.357002 Eh
Thermal correction to Enthalpy 0.357946 Eh
Thermal correction to Gibbs Free Energy 0.265701 Eh
Sum of electronic and zero-point Energies -1553.485208 Eh
Sum of electronic and thermal Energies -1553.455371 Eh
Sum of electronic and thermal Enthalpies -1553.454426 Eh
Sum of electronic and thermal Free Energies -1553.546672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5536 0.1053 2.2219 6.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6677 -161.7409 -173.8680 6.5646 -4.0823 -3.0945

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