GENERAL INFO

Title: 19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/246433
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: -1902.72859041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9647 -3.1161 -4.6459 11.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4456 -239.9450 -200.2191 30.6611 15.7817 18.0006

JOB |

Energies

Energy Value Units
SCF Done: -1902.72859041 Eh
Zero-point correction 0.471451 Eh
Thermal correction to Energy 0.508587 Eh
Thermal correction to Enthalpy 0.509531 Eh
Thermal correction to Gibbs Free Energy 0.400483 Eh
Sum of electronic and zero-point Energies -1902.257139 Eh
Sum of electronic and thermal Energies -1902.220003 Eh
Sum of electronic and thermal Enthalpies -1902.219059 Eh
Sum of electronic and thermal Free Energies -1902.328107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9647 -3.1161 -4.6459 11.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4456 -239.9450 -200.2191 30.6611 15.7817 18.0006

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