GENERAL INFO

Title: ts4-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H13FNO2
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: -655.316364260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6581 0.2141 1.4658 3.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5049 -68.3405 -56.9343 -3.2770 1.1220 -5.9951

JOB |

Energies

Energy Value Units
SCF Done: -655.316364260 Eh
Zero-point correction 0.209376 Eh
Thermal correction to Energy 0.225505 Eh
Thermal correction to Enthalpy 0.226449 Eh
Thermal correction to Gibbs Free Energy 0.163231 Eh
Sum of electronic and zero-point Energies -655.106988 Eh
Sum of electronic and thermal Energies -655.090860 Eh
Sum of electronic and thermal Enthalpies -655.089915 Eh
Sum of electronic and thermal Free Energies -655.153133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6581 0.2141 1.4658 3.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.5049 -68.3405 -56.9343 -3.2770 1.1220 -5.9951

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