GENERAL INFO

Title: C6F5Cl_D_ES
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3653
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C26H17BClF6N5O2
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: -2507.48245091 Eh
Zero-point correction 0.401876 Eh
Thermal correction to Energy 0.437892 Eh
Thermal correction to Enthalpy 0.438836 Eh
Thermal correction to Gibbs Free Energy 0.325578 Eh
Sum of electronic and zero-point Energies -2506.976243 Eh
Sum of electronic and thermal Energies -2506.940227 Eh
Sum of electronic and thermal Enthalpies -2506.939283 Eh
Sum of electronic and thermal Free Energies -2507.052541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7102 -0.7283 -2.4572 7.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5269 -210.8926 -245.8687 26.8007 14.2363 -3.2576

Final Excitation Energies

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

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