GENERAL INFO

Title: ts5-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H11F3NO2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -853.756691865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1984 2.1776 3.3319 3.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4381 -75.3719 -52.7749 1.2404 12.7733 -10.7557

JOB |

Energies

Energy Value Units
SCF Done: -853.756691865 Eh
Zero-point correction 0.193221 Eh
Thermal correction to Energy 0.210544 Eh
Thermal correction to Enthalpy 0.211488 Eh
Thermal correction to Gibbs Free Energy 0.145187 Eh
Sum of electronic and zero-point Energies -853.563471 Eh
Sum of electronic and thermal Energies -853.546148 Eh
Sum of electronic and thermal Enthalpies -853.545203 Eh
Sum of electronic and thermal Free Energies -853.611504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1984 2.1776 3.3319 3.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4381 -75.3719 -52.7749 1.2404 12.7733 -10.7557

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