GENERAL INFO

Title: ts4-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H13FNO3
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: -578.113386436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3879 -0.1004 1.4228 4.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0011 -48.6276 -41.8034 -7.2708 -8.8572 -1.0519

JOB |

Energies

Energy Value Units
SCF Done: -578.113386436 Eh
Zero-point correction 0.188293 Eh
Thermal correction to Energy 0.204102 Eh
Thermal correction to Enthalpy 0.205047 Eh
Thermal correction to Gibbs Free Energy 0.142551 Eh
Sum of electronic and zero-point Energies -577.925093 Eh
Sum of electronic and thermal Energies -577.909284 Eh
Sum of electronic and thermal Enthalpies -577.908340 Eh
Sum of electronic and thermal Free Energies -577.970836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3879 -0.1004 1.4228 4.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0011 -48.6276 -41.8034 -7.2708 -8.8572 -1.0519

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