GENERAL INFO

Title: ts6-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO3
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: -776.579283527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9508 0.0491 -6.2081 7.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1504 -60.8604 -47.9935 -1.1762 -1.8678 -0.2923

JOB |

Energies

Energy Value Units
SCF Done: -776.579283527 Eh
Zero-point correction 0.173761 Eh
Thermal correction to Energy 0.190326 Eh
Thermal correction to Enthalpy 0.191270 Eh
Thermal correction to Gibbs Free Energy 0.127038 Eh
Sum of electronic and zero-point Energies -776.405523 Eh
Sum of electronic and thermal Energies -776.388957 Eh
Sum of electronic and thermal Enthalpies -776.388013 Eh
Sum of electronic and thermal Free Energies -776.452246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9508 0.0491 -6.2081 7.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1504 -60.8604 -47.9935 -1.1762 -1.8678 -0.2923

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