GENERAL INFO

Title: /Davies_Ph Davies_Ph_CA_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216528
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C24H25BrO11Rh2
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: -4547.70312870 Eh
Zero-point correction 0.462112 Eh
Thermal correction to Energy 0.502733 Eh
Thermal correction to Enthalpy 0.503677 Eh
Thermal correction to Gibbs Free Energy 0.383333 Eh
Sum of electronic and zero-point Energies -4547.241017 Eh
Sum of electronic and thermal Energies -4547.200396 Eh
Sum of electronic and thermal Enthalpies -4547.199452 Eh
Sum of electronic and thermal Free Energies -4547.319795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0737 4.5113 3.3945 8.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6374 -246.8988 -235.2631 -11.3899 -9.0299 3.0724

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