GENERAL INFO

Title: /Bach_eth_system Bach_eth_CT_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216564
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: -4280.75404494 Eh
Zero-point correction 0.403589 Eh
Thermal correction to Energy 0.440090 Eh
Thermal correction to Enthalpy 0.441034 Eh
Thermal correction to Gibbs Free Energy 0.329922 Eh
Sum of electronic and zero-point Energies -4280.350456 Eh
Sum of electronic and thermal Energies -4280.313955 Eh
Sum of electronic and thermal Enthalpies -4280.313011 Eh
Sum of electronic and thermal Free Energies -4280.424123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1397 1.2598 -1.6207 6.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6813 -206.3809 -211.4680 4.6687 5.8403 -14.7558

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