GENERAL INFO

Title: C6F5Cl_D
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3655
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C26H17BClF6N5O2
Calculation type: Single point Minimum
Method(s): RMN15
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: -2507.49116240 Eh
Zero-point correction 0.405763 Eh
Thermal correction to Energy 0.441491 Eh
Thermal correction to Enthalpy 0.442435 Eh
Thermal correction to Gibbs Free Energy 0.329610 Eh
Sum of electronic and zero-point Energies -2507.085399 Eh
Sum of electronic and thermal Energies -2507.049671 Eh
Sum of electronic and thermal Enthalpies -2507.048727 Eh
Sum of electronic and thermal Free Energies -2507.161552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4972 -0.0525 -2.3387 7.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9440 -211.4005 -245.5012 23.7004 -11.6374 3.3328

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