GENERAL INFO

Title: K_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216136
Program: Gaussian 16 ES64L-G16RevA.03
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: -1598.22455525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3942 -2.1150 -1.9114 5.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2098 -195.4713 -176.3423 -20.6702 6.5868 3.1008

JOB |

Energies

Energy Value Units
SCF Done: -1598.22455525 Eh
Zero-point correction 0.386985 Eh
Thermal correction to Energy 0.420059 Eh
Thermal correction to Enthalpy 0.421003 Eh
Thermal correction to Gibbs Free Energy 0.318382 Eh
Sum of electronic and zero-point Energies -1597.837570 Eh
Sum of electronic and thermal Energies -1597.804496 Eh
Sum of electronic and thermal Enthalpies -1597.803552 Eh
Sum of electronic and thermal Free Energies -1597.906173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3942 -2.1150 -1.9114 5.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2099 -195.4713 -176.3423 -20.6702 6.5868 3.1008

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