GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_CA_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216572
Program: Gaussian 16 AS64L-G16RevC.01
Author: Guo, Wentao
Formula: C20H25BrO10Rh2
Calculation type: Single point Structure
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: -4320.06132602 Eh
Zero-point correction 0.432443 Eh
Thermal correction to Energy 0.470313 Eh
Thermal correction to Enthalpy 0.471258 Eh
Thermal correction to Gibbs Free Energy 0.357562 Eh
Sum of electronic and zero-point Energies -4319.628883 Eh
Sum of electronic and thermal Energies -4319.591013 Eh
Sum of electronic and thermal Enthalpies -4319.590068 Eh
Sum of electronic and thermal Free Energies -4319.703764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7792 0.2078 5.1671 7.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0435 -204.8134 -219.4364 -2.8210 12.5172 3.0068

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