GENERAL INFO

Title: C_acc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216146
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: -1598.13817637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1429 -0.7563 0.8317 4.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6177 -184.1440 -175.9747 -7.2228 5.6399 5.8964

JOB |

Energies

Energy Value Units
SCF Done: -1598.13817637 Eh
Zero-point correction 0.384018 Eh
Thermal correction to Energy 0.417191 Eh
Thermal correction to Enthalpy 0.418135 Eh
Thermal correction to Gibbs Free Energy 0.316230 Eh
Sum of electronic and zero-point Energies -1597.754158 Eh
Sum of electronic and thermal Energies -1597.720986 Eh
Sum of electronic and thermal Enthalpies -1597.720041 Eh
Sum of electronic and thermal Free Energies -1597.821946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1429 -0.7563 0.8317 4.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6176 -184.1440 -175.9747 -7.2228 5.6399 5.8964

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