GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_CT_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216571
Program: Gaussian 16 AS64L-G16RevC.01
Author: Guo, Wentao
Formula: C20H25BrO10Rh2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4320.07227433 Eh
Zero-point correction 0.432034 Eh
Thermal correction to Energy 0.469847 Eh
Thermal correction to Enthalpy 0.470791 Eh
Thermal correction to Gibbs Free Energy 0.357305 Eh
Sum of electronic and zero-point Energies -4319.640240 Eh
Sum of electronic and thermal Energies -4319.602427 Eh
Sum of electronic and thermal Enthalpies -4319.601483 Eh
Sum of electronic and thermal Free Energies -4319.714969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4724 0.8605 -1.2271 6.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2146 -205.2915 -223.9759 -0.5673 8.8424 -11.5653

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