GENERAL INFO

Title: E_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216142
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: -1598.21115945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0776 -1.4631 -2.5154 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3846 -175.4748 -183.2691 0.0703 2.3007 -7.6643

JOB |

Energies

Energy Value Units
SCF Done: -1598.21115945 Eh
Zero-point correction 0.387138 Eh
Thermal correction to Energy 0.418715 Eh
Thermal correction to Enthalpy 0.419659 Eh
Thermal correction to Gibbs Free Energy 0.323051 Eh
Sum of electronic and zero-point Energies -1597.824022 Eh
Sum of electronic and thermal Energies -1597.792445 Eh
Sum of electronic and thermal Enthalpies -1597.791501 Eh
Sum of electronic and thermal Free Energies -1597.888109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0776 -1.4631 -2.5154 3.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3846 -175.4749 -183.2691 0.0703 2.3007 -7.6643

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