GENERAL INFO

Title: /Bach_eth_system Bach_eth_CA_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216567
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C19H23BrO10Rh2
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: -4280.74246068 Eh
Zero-point correction 0.403993 Eh
Thermal correction to Energy 0.440515 Eh
Thermal correction to Enthalpy 0.441460 Eh
Thermal correction to Gibbs Free Energy 0.330136 Eh
Sum of electronic and zero-point Energies -4280.338467 Eh
Sum of electronic and thermal Energies -4280.301945 Eh
Sum of electronic and thermal Enthalpies -4280.301001 Eh
Sum of electronic and thermal Free Energies -4280.412325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3806 1.2878 5.1624 6.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7530 -203.6252 -207.6801 -9.4252 -9.9319 -7.3335

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