GENERAL INFO

Title: K_don_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216073
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: -1716.03383198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2656 1.5538 -0.5509 2.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1728 -194.0516 -203.6461 1.4604 -12.5276 1.1698

JOB |

Energies

Energy Value Units
SCF Done: -1716.03383198 Eh
Zero-point correction 0.459459 Eh
Thermal correction to Energy 0.494929 Eh
Thermal correction to Enthalpy 0.495873 Eh
Thermal correction to Gibbs Free Energy 0.390048 Eh
Sum of electronic and zero-point Energies -1715.574373 Eh
Sum of electronic and thermal Energies -1715.538903 Eh
Sum of electronic and thermal Enthalpies -1715.537959 Eh
Sum of electronic and thermal Free Energies -1715.643784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2656 1.5538 -0.5508 2.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1727 -194.0515 -203.6461 1.4604 -12.5276 1.1698

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