GENERAL INFO

Title: D_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216080
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: -1716.03305055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7600 1.6158 -0.4552 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0748 -207.0536 -201.4113 -10.7372 4.2501 3.8886

JOB |

Energies

Energy Value Units
SCF Done: -1716.03305055 Eh
Zero-point correction 0.460030 Eh
Thermal correction to Energy 0.494117 Eh
Thermal correction to Enthalpy 0.495061 Eh
Thermal correction to Gibbs Free Energy 0.392981 Eh
Sum of electronic and zero-point Energies -1715.573020 Eh
Sum of electronic and thermal Energies -1715.538933 Eh
Sum of electronic and thermal Enthalpies -1715.537989 Eh
Sum of electronic and thermal Free Energies -1715.640070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7600 1.6158 -0.4553 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0748 -207.0536 -201.4113 -10.7372 4.2501 3.8886

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