GENERAL INFO

Title: ts1-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H9F3NO2
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: -662.073925603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5754 -1.6293 -3.6318 6.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6515 -50.2818 -36.7496 -2.3133 11.2085 0.3163

JOB |

Energies

Energy Value Units
SCF Done: -662.073925603 Eh
Zero-point correction 0.138972 Eh
Thermal correction to Energy 0.153338 Eh
Thermal correction to Enthalpy 0.154282 Eh
Thermal correction to Gibbs Free Energy 0.095550 Eh
Sum of electronic and zero-point Energies -661.934953 Eh
Sum of electronic and thermal Energies -661.920587 Eh
Sum of electronic and thermal Enthalpies -661.919643 Eh
Sum of electronic and thermal Free Energies -661.978376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5754 -1.6293 -3.6318 6.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.6515 -50.2818 -36.7496 -2.3133 11.2085 0.3163

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