GENERAL INFO

Title: 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/246434
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C24H26O10Rh2
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

JOB |

Energies

Energy Value Units
SCF Done: -1902.69563064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3671 4.8786 -0.2538 8.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1410 -203.7161 -210.4777 -0.3691 17.8629 4.5632

JOB |

Energies

Energy Value Units
SCF Done: -1902.69563064 Eh
Zero-point correction 0.470522 Eh
Thermal correction to Energy 0.507879 Eh
Thermal correction to Enthalpy 0.508824 Eh
Thermal correction to Gibbs Free Energy 0.397437 Eh
Sum of electronic and zero-point Energies -1902.225109 Eh
Sum of electronic and thermal Energies -1902.187751 Eh
Sum of electronic and thermal Enthalpies -1902.186807 Eh
Sum of electronic and thermal Free Energies -1902.298193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3671 4.8786 -0.2538 8.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1410 -203.7162 -210.4778 -0.3691 17.8629 4.5632

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