GENERAL INFO

Title: pyr-C6F5I
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4757
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C11H5F5IN
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: -1265.79096939 Eh
Zero-point correction 0.138716 Eh
Thermal correction to Energy 0.155650 Eh
Thermal correction to Enthalpy 0.156595 Eh
Thermal correction to Gibbs Free Energy 0.088055 Eh
Sum of electronic and zero-point Energies -1268.493652 Eh
Sum of electronic and thermal Energies -1268.476717 Eh
Sum of electronic and thermal Enthalpies -1268.475773 Eh
Sum of electronic and thermal Free Energies -1268.544312 Eh

alpha-alpha T2 = 0.1304593552e+00 E2 = -0.3988440344e+00
alpha-beta T2 = 0.6397283008e+00 E2 = -0.2043710045e+01
beta-beta T2 = 0.1304593552e+00 E2 = -0.3988440344e+00
ANorm 0.1949690750e+01
E2 -0.2841398114e+01
EUMP2 -0.12686323675033e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7889 0.0001 0.0001 6.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6201 -124.5263 -123.6414 -0.0003 -0.0009 0.0002

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