GENERAL INFO

Title: C6F5Br_D_ES
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3650
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C26H17BBrF6N5O2
Calculation type: Single point Structure
Method(s): RMN15 TD-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2464.65452434 Eh
Zero-point correction 0.401764 Eh
Thermal correction to Energy 0.437847 Eh
Thermal correction to Enthalpy 0.438791 Eh
Thermal correction to Gibbs Free Energy 0.325137 Eh
Sum of electronic and zero-point Energies -2464.152362 Eh
Sum of electronic and thermal Energies -2464.116279 Eh
Sum of electronic and thermal Enthalpies -2464.115335 Eh
Sum of electronic and thermal Free Energies -2464.228989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3880 0.6075 -2.2330 8.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6938 -208.0786 -251.6526 29.5982 -13.3097 4.0334

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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