GENERAL INFO

Title: /TA_TT_energy_study Bach_iPr_TA_TS1_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216515
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C20H25ClO10Rh2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -2208.85244919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3431 1.2663 4.8352 6.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5065 -194.9365 -218.9735 -3.2317 15.2719 1.3815

JOB |

Energies

Energy Value Units
SCF Done: -2208.85244919 Eh
Zero-point correction 0.433105 Eh
Thermal correction to Energy 0.470665 Eh
Thermal correction to Enthalpy 0.471609 Eh
Thermal correction to Gibbs Free Energy 0.359646 Eh
Sum of electronic and zero-point Energies -2208.419344 Eh
Sum of electronic and thermal Energies -2208.381785 Eh
Sum of electronic and thermal Enthalpies -2208.380840 Eh
Sum of electronic and thermal Free Energies -2208.492803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3431 1.2663 4.8352 6.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5064 -194.9365 -218.9735 -3.2317 15.2719 1.3815

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