GENERAL INFO

Title: /TA_TT_energy_study Bach_iPr_TT_TS1_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216510
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: -2208.86302262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9877 2.1863 -1.4208 5.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1729 -193.6574 -222.5241 5.6574 8.1160 -5.2878

JOB |

Energies

Energy Value Units
SCF Done: -2208.86302262 Eh
Zero-point correction 0.432840 Eh
Thermal correction to Energy 0.470349 Eh
Thermal correction to Enthalpy 0.471293 Eh
Thermal correction to Gibbs Free Energy 0.359620 Eh
Sum of electronic and zero-point Energies -2208.430183 Eh
Sum of electronic and thermal Energies -2208.392674 Eh
Sum of electronic and thermal Enthalpies -2208.391729 Eh
Sum of electronic and thermal Free Energies -2208.503403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9877 2.1863 -1.4208 5.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1729 -193.6574 -222.5241 5.6574 8.1160 -5.2878

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