GENERAL INFO

Title: ts2-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H9F3NO
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: -624.959582266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5147 6.2494 -1.1676 6.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0125 -40.3040 -50.1454 6.6459 -0.6251 0.4750

JOB |

Energies

Energy Value Units
SCF Done: -624.959582266 Eh
Zero-point correction 0.143122 Eh
Thermal correction to Energy 0.155324 Eh
Thermal correction to Enthalpy 0.156268 Eh
Thermal correction to Gibbs Free Energy 0.104360 Eh
Sum of electronic and zero-point Energies -624.816460 Eh
Sum of electronic and thermal Energies -624.804258 Eh
Sum of electronic and thermal Enthalpies -624.803314 Eh
Sum of electronic and thermal Free Energies -624.855222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5147 6.2494 -1.1676 6.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0125 -40.3040 -50.1454 6.6459 -0.6251 0.4750

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