GENERAL INFO

Title: J_don
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216114
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: -1676.63515399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9827 2.2601 -0.0134 5.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6466 -187.1721 -195.3317 -0.6335 -1.5014 1.9488

JOB |

Energies

Energy Value Units
SCF Done: -1676.63515399 Eh
Zero-point correction 0.429863 Eh
Thermal correction to Energy 0.463794 Eh
Thermal correction to Enthalpy 0.464738 Eh
Thermal correction to Gibbs Free Energy 0.361109 Eh
Sum of electronic and zero-point Energies -1676.205291 Eh
Sum of electronic and thermal Energies -1676.171360 Eh
Sum of electronic and thermal Enthalpies -1676.170416 Eh
Sum of electronic and thermal Free Energies -1676.274045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9827 2.2601 -0.0134 5.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6466 -187.1720 -195.3317 -0.6335 -1.5014 1.9487

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