GENERAL INFO

Title: pyr-C6F5Cl
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4755
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C11H5ClF5N
Calculation type: Single point Structure
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: -1430.63928960 Eh
Zero-point correction 0.139668 Eh
Thermal correction to Energy 0.156261 Eh
Thermal correction to Enthalpy 0.157205 Eh
Thermal correction to Gibbs Free Energy 0.090203 Eh
Sum of electronic and zero-point Energies -1433.343100 Eh
Sum of electronic and thermal Energies -1433.326507 Eh
Sum of electronic and thermal Enthalpies -1433.325563 Eh
Sum of electronic and thermal Free Energies -1433.392565 Eh

alpha-alpha T2 = 0.1279091187e+00 E2 = -0.3958506422e+00
alpha-beta T2 = 0.6326003027e+00 E2 = -0.2051777356e+01
beta-beta T2 = 0.1279091187e+00 E2 = -0.3958506422e+00
ANorm 0.1943408624e+01
E2 -0.2843478640e+01
EUMP2 -0.14334827682374e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3991 0.8378 0.0123 3.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3680 -110.1350 -108.5517 -2.0228 -0.1032 0.0066

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