GENERAL INFO

Title: ts4-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H12F2NO2
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: -602.138984542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8789 -0.7609 0.9632 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1281 -45.1317 -38.4573 -3.5007 8.5537 -8.8191

JOB |

Energies

Energy Value Units
SCF Done: -602.138984542 Eh
Zero-point correction 0.177176 Eh
Thermal correction to Energy 0.192024 Eh
Thermal correction to Enthalpy 0.192968 Eh
Thermal correction to Gibbs Free Energy 0.134127 Eh
Sum of electronic and zero-point Energies -601.961808 Eh
Sum of electronic and thermal Energies -601.946961 Eh
Sum of electronic and thermal Enthalpies -601.946017 Eh
Sum of electronic and thermal Free Energies -602.004858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8789 -0.7609 0.9632 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1281 -45.1317 -38.4573 -3.5007 8.5537 -8.8191

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