GENERAL INFO

Title: E_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216119
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C22H24O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -1676.69244796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7363 1.9180 -0.3808 2.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4077 -196.5563 -197.7619 -7.8913 8.3072 6.9150

JOB |

Energies

Energy Value Units
SCF Done: -1676.69244796 Eh
Zero-point correction 0.431863 Eh
Thermal correction to Energy 0.464356 Eh
Thermal correction to Enthalpy 0.465301 Eh
Thermal correction to Gibbs Free Energy 0.367234 Eh
Sum of electronic and zero-point Energies -1676.260585 Eh
Sum of electronic and thermal Energies -1676.228092 Eh
Sum of electronic and thermal Enthalpies -1676.227147 Eh
Sum of electronic and thermal Free Energies -1676.325214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7363 1.9180 -0.3808 2.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4078 -196.5562 -197.7619 -7.8914 8.3072 6.9150

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