GENERAL INFO

Title: D_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216143
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: C18H22O9Rh2
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: -1598.21690558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 -1.5114 -2.9873 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5665 -179.4988 -183.1046 -7.0106 6.5508 -7.9051

JOB |

Energies

Energy Value Units
SCF Done: -1598.21690558 Eh
Zero-point correction 0.387696 Eh
Thermal correction to Energy 0.419325 Eh
Thermal correction to Enthalpy 0.420269 Eh
Thermal correction to Gibbs Free Energy 0.322969 Eh
Sum of electronic and zero-point Energies -1597.829210 Eh
Sum of electronic and thermal Energies -1597.797580 Eh
Sum of electronic and thermal Enthalpies -1597.796636 Eh
Sum of electronic and thermal Free Energies -1597.893936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6454 -1.5114 -2.9873 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5666 -179.4988 -183.1047 -7.0106 6.5508 -7.9051

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