GENERAL INFO

Title: /model_system 3_H-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315462
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: -1553.81223010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6091 1.6155 1.5361 6.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6059 -164.6291 -174.9421 6.3401 -5.8358 -1.1087

JOB |

Energies

Energy Value Units
SCF Done: -1553.81223010 Eh
Zero-point correction 0.327308 Eh
Thermal correction to Energy 0.357225 Eh
Thermal correction to Enthalpy 0.358170 Eh
Thermal correction to Gibbs Free Energy 0.265826 Eh
Sum of electronic and zero-point Energies -1553.484922 Eh
Sum of electronic and thermal Energies -1553.455005 Eh
Sum of electronic and thermal Enthalpies -1553.454061 Eh
Sum of electronic and thermal Free Energies -1553.546404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6091 1.6155 1.5361 6.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6060 -164.6291 -174.9422 6.3401 -5.8357 -1.1087

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