GENERAL INFO

Title: 9c-Rh-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328942
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C55H58O9Rh2
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: -3023.98468184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6857 1.5525 -0.2007 6.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.9377 -355.4301 -365.7586 -1.3323 1.2837 8.7634

JOB |

Energies

Energy Value Units
SCF Done: -3023.98468184 Eh
Zero-point correction 1.010479 Eh
Thermal correction to Energy 1.078483 Eh
Thermal correction to Enthalpy 1.079427 Eh
Thermal correction to Gibbs Free Energy 0.901146 Eh
Sum of electronic and zero-point Energies -3022.974202 Eh
Sum of electronic and thermal Energies -3022.906199 Eh
Sum of electronic and thermal Enthalpies -3022.905254 Eh
Sum of electronic and thermal Free Energies -3023.083536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6857 1.5525 -0.2007 6.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.9377 -355.4302 -365.7586 -1.3323 1.2838 8.7634

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