GENERAL INFO

Title: J_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216137
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: -1598.13877663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0762 0.2853 -2.0763 3.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6955 -187.4231 -177.1753 -13.6221 1.0979 -3.3925

JOB |

Energies

Energy Value Units
SCF Done: -1598.13877663 Eh
Zero-point correction 0.383905 Eh
Thermal correction to Energy 0.417258 Eh
Thermal correction to Enthalpy 0.418202 Eh
Thermal correction to Gibbs Free Energy 0.315268 Eh
Sum of electronic and zero-point Energies -1597.754872 Eh
Sum of electronic and thermal Energies -1597.721519 Eh
Sum of electronic and thermal Enthalpies -1597.720575 Eh
Sum of electronic and thermal Free Energies -1597.823508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0762 0.2853 -2.0763 3.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6955 -187.4231 -177.1753 -13.6221 1.0978 -3.3925

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