GENERAL INFO

Title: F_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216118
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: -1676.69987520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0988 2.2805 -0.5576 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1206 -186.0528 -194.4228 3.8898 -13.0067 3.4662

JOB |

Energies

Energy Value Units
SCF Done: -1676.69987520 Eh
Zero-point correction 0.431373 Eh
Thermal correction to Energy 0.465461 Eh
Thermal correction to Enthalpy 0.466406 Eh
Thermal correction to Gibbs Free Energy 0.362281 Eh
Sum of electronic and zero-point Energies -1676.268502 Eh
Sum of electronic and thermal Energies -1676.234414 Eh
Sum of electronic and thermal Enthalpies -1676.233470 Eh
Sum of electronic and thermal Free Energies -1676.337594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0988 2.2805 -0.5576 3.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1206 -186.0528 -194.4228 3.8899 -13.0067 3.4662

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