GENERAL INFO

Title: /model_system 2_H-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315507
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H10O10Rh2
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: -1320.36857311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4105 1.4333 -1.5657 5.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4333 -125.4012 -143.4653 1.4520 6.5691 -0.6488

JOB |

Energies

Energy Value Units
SCF Done: -1320.36857311 Eh
Zero-point correction 0.203121 Eh
Thermal correction to Energy 0.226289 Eh
Thermal correction to Enthalpy 0.227233 Eh
Thermal correction to Gibbs Free Energy 0.150024 Eh
Sum of electronic and zero-point Energies -1320.165452 Eh
Sum of electronic and thermal Energies -1320.142284 Eh
Sum of electronic and thermal Enthalpies -1320.141340 Eh
Sum of electronic and thermal Free Energies -1320.218550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4105 1.4333 -1.5657 5.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4333 -125.4012 -143.4653 1.4520 6.5691 -0.6488

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