GENERAL INFO

Title: ts4-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H10FN2O
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: -594.900847317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4267 1.8710 0.9653 4.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2136 -61.0695 -62.0395 0.1234 -2.6898 1.4497

JOB |

Energies

Energy Value Units
SCF Done: -594.900847317 Eh
Zero-point correction 0.172075 Eh
Thermal correction to Energy 0.184664 Eh
Thermal correction to Enthalpy 0.185608 Eh
Thermal correction to Gibbs Free Energy 0.132153 Eh
Sum of electronic and zero-point Energies -594.728773 Eh
Sum of electronic and thermal Energies -594.716183 Eh
Sum of electronic and thermal Enthalpies -594.715239 Eh
Sum of electronic and thermal Free Energies -594.768694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4267 1.8710 0.9653 4.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2136 -61.0695 -62.0395 0.1234 -2.6898 1.4497

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