GENERAL INFO

Title: RhCl2(p-cym)(MeOH)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278932
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C11H18Cl2ORu
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1519.09984549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 9.5510 1.8130 9.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3314 -124.4640 -122.1595 -5.2406 -4.9759 -0.2188

JOB |

Energies

Energy Value Units
SCF Done: -1519.09984549 Eh
Zero-point correction 0.272073 Eh
Thermal correction to Energy 0.290871 Eh
Thermal correction to Enthalpy 0.291815 Eh
Thermal correction to Gibbs Free Energy 0.225040 Eh
Sum of electronic and zero-point Energies -1518.827772 Eh
Sum of electronic and thermal Energies -1518.808975 Eh
Sum of electronic and thermal Enthalpies -1518.808030 Eh
Sum of electronic and thermal Free Energies -1518.874805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 9.5510 1.8130 9.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3314 -124.4640 -122.1595 -5.2406 -4.9759 -0.2188

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