GENERAL INFO

Title: 9c-Rh-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328966
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C57H62O9Rh2
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: -3102.45753789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8474 1.1293 -1.4871 6.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.3505 -388.7822 -354.9447 3.2121 1.6777 -1.6587

JOB |

Energies

Energy Value Units
SCF Done: -3102.45753789 Eh
Zero-point correction 1.067201 Eh
Thermal correction to Energy 1.138220 Eh
Thermal correction to Enthalpy 1.139165 Eh
Thermal correction to Gibbs Free Energy 0.954963 Eh
Sum of electronic and zero-point Energies -3101.390337 Eh
Sum of electronic and thermal Energies -3101.319317 Eh
Sum of electronic and thermal Enthalpies -3101.318373 Eh
Sum of electronic and thermal Free Energies -3101.502575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8474 1.1293 -1.4871 6.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.3505 -388.7822 -354.9447 3.2121 1.6777 -1.6587

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