GENERAL INFO

Title: ts0-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H5F3NO
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: -546.313173778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9628 7.5278 -1.9882 7.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6149 -18.0596 -38.0288 2.6734 1.2088 1.9011

JOB |

Energies

Energy Value Units
SCF Done: -546.313173778 Eh
Zero-point correction 0.083933 Eh
Thermal correction to Energy 0.093286 Eh
Thermal correction to Enthalpy 0.094230 Eh
Thermal correction to Gibbs Free Energy 0.048026 Eh
Sum of electronic and zero-point Energies -546.229241 Eh
Sum of electronic and thermal Energies -546.219888 Eh
Sum of electronic and thermal Enthalpies -546.218944 Eh
Sum of electronic and thermal Free Energies -546.265148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9628 7.5278 -1.9882 7.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6149 -18.0596 -38.0288 2.6734 1.2088 1.9011

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