GENERAL INFO

Title: pyr-C6F5Br
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4756
Program: Gaussian 16 EM64L-G16RevC.01
Author: Iglesias-Reguant, Alex
Formula: C11H5BrF5N
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: -1386.62572220 Eh
Zero-point correction 0.139163 Eh
Thermal correction to Energy 0.155949 Eh
Thermal correction to Enthalpy 0.156893 Eh
Thermal correction to Gibbs Free Energy 0.089283 Eh
Sum of electronic and zero-point Energies -1389.338540 Eh
Sum of electronic and thermal Energies -1389.321755 Eh
Sum of electronic and thermal Enthalpies -1389.320811 Eh
Sum of electronic and thermal Free Energies -1389.388421 Eh

alpha-alpha T2 = 0.1290723920e+00 E2 = -0.3994428757e+00
alpha-beta T2 = 0.6350988058e+00 E2 = -0.2053095735e+01
beta-beta T2 = 0.1290723920e+00 E2 = -0.3994428757e+00
ANorm 0.1945889817e+01
E2 -0.2851981487e+01
EUMP2 -0.13894777036824e+04

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9605 0.3953 0.0000 4.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8585 -115.0586 -114.1302 -1.0387 -0.0002 -0.0003

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