GENERAL INFO

Title: /TA_TT_energy_study Bach_iPr_TA_TS1_Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216513
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C21H28O10Rh2
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: -1788.58315082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8193 2.2625 -3.1509 6.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1602 -194.0829 -212.9755 2.8606 9.7767 -4.8606

JOB |

Energies

Energy Value Units
SCF Done: -1788.58315082 Eh
Zero-point correction 0.471198 Eh
Thermal correction to Energy 0.508957 Eh
Thermal correction to Enthalpy 0.509901 Eh
Thermal correction to Gibbs Free Energy 0.398028 Eh
Sum of electronic and zero-point Energies -1788.111953 Eh
Sum of electronic and thermal Energies -1788.074194 Eh
Sum of electronic and thermal Enthalpies -1788.073249 Eh
Sum of electronic and thermal Free Energies -1788.185123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8193 2.2625 -3.1509 6.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1601 -194.0829 -212.9755 2.8606 9.7767 -4.8606

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