GENERAL INFO

Title: K_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216113
Program: Gaussian 16 ES64L-G16RevA.03
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: -1676.70069440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1258 -3.1557 0.5876 3.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9430 -198.4104 -191.2187 -17.3593 6.8950 6.0161

JOB |

Energies

Energy Value Units
SCF Done: -1676.70069440 Eh
Zero-point correction 0.431664 Eh
Thermal correction to Energy 0.465434 Eh
Thermal correction to Enthalpy 0.466378 Eh
Thermal correction to Gibbs Free Energy 0.364356 Eh
Sum of electronic and zero-point Energies -1676.269030 Eh
Sum of electronic and thermal Energies -1676.235261 Eh
Sum of electronic and thermal Enthalpies -1676.234316 Eh
Sum of electronic and thermal Free Energies -1676.336338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1258 -3.1556 0.5876 3.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9430 -198.4104 -191.2188 -17.3593 6.8951 6.0161

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