GENERAL INFO

Title: C6F5Br
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4759
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C6BrF5
Calculation type: Single point Minimum
Method(s): RMP2-Full
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: -1139.90307866 Eh
Zero-point correction 0.049640 Eh
Thermal correction to Energy 0.059920 Eh
Thermal correction to Enthalpy 0.060864 Eh
Thermal correction to Gibbs Free Energy 0.012658 Eh
Sum of electronic and zero-point Energies -1141.833357 Eh
Sum of electronic and thermal Energies -1141.823078 Eh
Sum of electronic and thermal Enthalpies -1141.822133 Eh
Sum of electronic and thermal Free Energies -1141.870339 Eh

alpha-alpha T2 = 0.8301859703e-01 E2 = -0.2820904745e+00
alpha-beta T2 = 0.4021277296e+00 E2 = -0.1415737583e+01
beta-beta T2 = 0.8301859703e-01 E2 = -0.2820904745e+00
ANorm 0.1770968618e+01
E2 -0.1979918532e+01
EUMP2 -0.11418829971890e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8403 -0.0000 -0.0000 0.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8998 -85.1523 -74.8018 -0.0000 0.0000 -0.0002

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