GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_TA_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216570
Program: Gaussian 16 ES64L-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: -4320.06430740 Eh
Zero-point correction 0.432659 Eh
Thermal correction to Energy 0.470450 Eh
Thermal correction to Enthalpy 0.471395 Eh
Thermal correction to Gibbs Free Energy 0.358546 Eh
Sum of electronic and zero-point Energies -4319.631649 Eh
Sum of electronic and thermal Energies -4319.593857 Eh
Sum of electronic and thermal Enthalpies -4319.592913 Eh
Sum of electronic and thermal Free Energies -4319.705761 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0404 1.3459 5.0164 6.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8825 -200.4442 -221.4668 -3.5784 12.1833 0.9550

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