GENERAL INFO

Title: C6F5Br_D
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3652
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C26H17BBrF6N5O2
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: -2464.66539231 Eh
Zero-point correction 0.405185 Eh
Thermal correction to Energy 0.441090 Eh
Thermal correction to Enthalpy 0.442034 Eh
Thermal correction to Gibbs Free Energy 0.328526 Eh
Sum of electronic and zero-point Energies -2464.260207 Eh
Sum of electronic and thermal Energies -2464.224303 Eh
Sum of electronic and thermal Enthalpies -2464.223358 Eh
Sum of electronic and thermal Free Energies -2464.336866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0399 0.9310 -2.2176 9.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4831 -202.3174 -251.2437 27.9680 -11.6519 4.6297

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