GENERAL INFO

Title: /model_system eli_star_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315461
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C9H12O10Rh2
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: -1321.65713111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9122 0.6173 -1.3103 2.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8352 -132.6045 -141.5826 9.4556 0.3471 -1.2194

JOB |

Energies

Energy Value Units
SCF Done: -1321.65713111 Eh
Zero-point correction 0.227489 Eh
Thermal correction to Energy 0.251061 Eh
Thermal correction to Enthalpy 0.252005 Eh
Thermal correction to Gibbs Free Energy 0.174226 Eh
Sum of electronic and zero-point Energies -1321.429642 Eh
Sum of electronic and thermal Energies -1321.406070 Eh
Sum of electronic and thermal Enthalpies -1321.405126 Eh
Sum of electronic and thermal Free Energies -1321.482905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9122 0.6173 -1.3103 2.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8352 -132.6045 -141.5826 9.4556 0.3470 -1.2194

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