GENERAL INFO

Title: I_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216138
Program: Gaussian 16 ES64L-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: -1598.17861409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9297 -0.3428 -2.2962 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3320 -187.3890 -176.5340 15.3346 -2.4493 -2.1733

JOB |

Energies

Energy Value Units
SCF Done: -1598.17861409 Eh
Zero-point correction 0.386130 Eh
Thermal correction to Energy 0.418607 Eh
Thermal correction to Enthalpy 0.419551 Eh
Thermal correction to Gibbs Free Energy 0.321100 Eh
Sum of electronic and zero-point Energies -1597.792484 Eh
Sum of electronic and thermal Energies -1597.760007 Eh
Sum of electronic and thermal Enthalpies -1597.759063 Eh
Sum of electronic and thermal Free Energies -1597.857514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9297 -0.3428 -2.2962 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3320 -187.3890 -176.5340 15.3346 -2.4493 -2.1733

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