GENERAL INFO

Title: F_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216078
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C23H26O8Rh2
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: -1716.02063121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8657 1.4067 -0.7712 1.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1367 -212.9676 -198.1829 9.5641 -4.1156 6.4634

JOB |

Energies

Energy Value Units
SCF Done: -1716.02063121 Eh
Zero-point correction 0.459696 Eh
Thermal correction to Energy 0.494500 Eh
Thermal correction to Enthalpy 0.495444 Eh
Thermal correction to Gibbs Free Energy 0.390214 Eh
Sum of electronic and zero-point Energies -1715.560935 Eh
Sum of electronic and thermal Energies -1715.526131 Eh
Sum of electronic and thermal Enthalpies -1715.525187 Eh
Sum of electronic and thermal Free Energies -1715.630417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8657 1.4067 -0.7712 1.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1367 -212.9676 -198.1829 9.5641 -4.1156 6.4634

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