GENERAL INFO

Title: /Bach_eth_system Bach_eth_TT_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216556
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C19H23BrO10Rh2
Calculation type: Single point Minimum
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: -4280.75795019 Eh
Zero-point correction 0.404097 Eh
Thermal correction to Energy 0.440454 Eh
Thermal correction to Enthalpy 0.441398 Eh
Thermal correction to Gibbs Free Energy 0.331570 Eh
Sum of electronic and zero-point Energies -4280.353853 Eh
Sum of electronic and thermal Energies -4280.317496 Eh
Sum of electronic and thermal Enthalpies -4280.316552 Eh
Sum of electronic and thermal Free Energies -4280.426380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3991 2.1482 -0.8681 5.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5766 -196.9125 -223.1377 7.1396 6.9431 -8.2292

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