GENERAL INFO

Title: /Bach_iPr_system Bach_iPr_TT_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216569
Program: Gaussian 09 AM64L-G09RevD.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: -4320.07666870 Eh
Zero-point correction 0.433015 Eh
Thermal correction to Energy 0.470699 Eh
Thermal correction to Enthalpy 0.471643 Eh
Thermal correction to Gibbs Free Energy 0.358979 Eh
Sum of electronic and zero-point Energies -4319.643654 Eh
Sum of electronic and thermal Energies -4319.605970 Eh
Sum of electronic and thermal Enthalpies -4319.605026 Eh
Sum of electronic and thermal Free Energies -4319.717689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9776 2.6376 -0.7013 5.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0317 -198.5873 -230.1972 4.9233 7.4753 -5.8025

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