GENERAL INFO

Title: ts5-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H13F3NO3
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: -968.260728437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2599 1.9868 4.3576 4.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9996 -86.7635 -59.1232 5.2698 7.0992 -11.0722

JOB |

Energies

Energy Value Units
SCF Done: -968.260728437 Eh
Zero-point correction 0.225935 Eh
Thermal correction to Energy 0.245911 Eh
Thermal correction to Enthalpy 0.246856 Eh
Thermal correction to Gibbs Free Energy 0.174373 Eh
Sum of electronic and zero-point Energies -968.034794 Eh
Sum of electronic and thermal Energies -968.014817 Eh
Sum of electronic and thermal Enthalpies -968.013873 Eh
Sum of electronic and thermal Free Energies -968.086355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2599 1.9868 4.3576 4.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9996 -86.7635 -59.1232 5.2698 7.0992 -11.0722

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