GENERAL INFO

Title: /Davies_Me Davies_Me_CA_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216547
Program: Gaussian 09 AM64L-G09RevD.01
Author: Guo, Wentao
Formula: C19H23BrO11Rh2
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: -4355.95318301 Eh
Zero-point correction 0.408180 Eh
Thermal correction to Energy 0.445929 Eh
Thermal correction to Enthalpy 0.446873 Eh
Thermal correction to Gibbs Free Energy 0.334352 Eh
Sum of electronic and zero-point Energies -4355.545003 Eh
Sum of electronic and thermal Energies -4355.507254 Eh
Sum of electronic and thermal Enthalpies -4355.506310 Eh
Sum of electronic and thermal Free Energies -4355.618831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7445 2.5817 4.6709 6.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6373 -217.1211 -207.0644 -6.8538 -4.0079 -6.1847

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