GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_TT_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216576
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: -4320.07636395 Eh
Zero-point correction 0.432351 Eh
Thermal correction to Energy 0.470078 Eh
Thermal correction to Enthalpy 0.471022 Eh
Thermal correction to Gibbs Free Energy 0.358504 Eh
Sum of electronic and zero-point Energies -4319.644013 Eh
Sum of electronic and thermal Energies -4319.606286 Eh
Sum of electronic and thermal Enthalpies -4319.605342 Eh
Sum of electronic and thermal Free Energies -4319.717860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0834 2.3041 -0.6844 5.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6758 -199.2806 -230.1566 5.7774 7.5177 -6.1671

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