GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_CT_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216575
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C20H25BrO10Rh2
Calculation type: Single point Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4320.07215131 Eh
Zero-point correction 0.432152 Eh
Thermal correction to Energy 0.470047 Eh
Thermal correction to Enthalpy 0.470992 Eh
Thermal correction to Gibbs Free Energy 0.357139 Eh
Sum of electronic and zero-point Energies -4319.640000 Eh
Sum of electronic and thermal Energies -4319.602104 Eh
Sum of electronic and thermal Enthalpies -4319.601160 Eh
Sum of electronic and thermal Free Energies -4319.715012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5215 1.0860 -1.2799 6.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8650 -205.0103 -224.1086 -1.3912 8.9162 -11.4882

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