GENERAL INFO

Title: /Bach_eth_system Bach_eth_TA_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216560
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: -4280.74571670 Eh
Zero-point correction 0.404221 Eh
Thermal correction to Energy 0.440512 Eh
Thermal correction to Enthalpy 0.441457 Eh
Thermal correction to Gibbs Free Energy 0.331826 Eh
Sum of electronic and zero-point Energies -4280.341495 Eh
Sum of electronic and thermal Energies -4280.305204 Eh
Sum of electronic and thermal Enthalpies -4280.304260 Eh
Sum of electronic and thermal Free Energies -4280.413890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9456 -0.4971 5.2099 6.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1259 -196.9808 -213.2240 -8.1706 -11.1262 -5.0621

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