GENERAL INFO

Title: C6F5Cl
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4758
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C6ClF5
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: -1183.91786982 Eh
Zero-point correction 0.050407 Eh
Thermal correction to Energy 0.060418 Eh
Thermal correction to Enthalpy 0.061362 Eh
Thermal correction to Gibbs Free Energy 0.014441 Eh
Sum of electronic and zero-point Energies -1185.842664 Eh
Sum of electronic and thermal Energies -1185.832652 Eh
Sum of electronic and thermal Enthalpies -1185.831708 Eh
Sum of electronic and thermal Free Energies -1185.878630 Eh

alpha-alpha T2 = 0.8217439070e-01 E2 = -0.2792955478e+00
alpha-beta T2 = 0.4003333194e+00 E2 = -0.1416609640e+01
beta-beta T2 = 0.8217439070e-01 E2 = -0.2792955478e+00
ANorm 0.1769000905e+01
E2 -0.1975200736e+01
EUMP2 -0.11858930705603e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5280 0.0000 0.0000 0.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5231 -79.4330 -69.2152 -0.0001 -0.0000 0.0000

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