GENERAL INFO

Title: /model_system IM_H-cis-chair-in
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315466
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C15H18O10Rh2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1553.82375674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7066 -2.9320 -1.4612 10.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0652 -165.1698 -172.1055 17.0375 6.2512 -2.6056

JOB |

Energies

Energy Value Units
SCF Done: -1553.82375674 Eh
Zero-point correction 0.325985 Eh
Thermal correction to Energy 0.355822 Eh
Thermal correction to Enthalpy 0.356766 Eh
Thermal correction to Gibbs Free Energy 0.264724 Eh
Sum of electronic and zero-point Energies -1553.497772 Eh
Sum of electronic and thermal Energies -1553.467935 Eh
Sum of electronic and thermal Enthalpies -1553.466991 Eh
Sum of electronic and thermal Free Energies -1553.559033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7066 -2.9320 -1.4612 10.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0652 -165.1698 -172.1055 17.0375 6.2512 -2.6056

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