GENERAL INFO

Title: ts1-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H11FNO2
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: -463.629196970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5774 -1.6400 -4.4143 4.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8478 -39.5117 -27.2493 1.3977 16.1441 3.0774

JOB |

Energies

Energy Value Units
SCF Done: -463.629196970 Eh
Zero-point correction 0.155607 Eh
Thermal correction to Energy 0.168438 Eh
Thermal correction to Enthalpy 0.169382 Eh
Thermal correction to Gibbs Free Energy 0.116326 Eh
Sum of electronic and zero-point Energies -463.473590 Eh
Sum of electronic and thermal Energies -463.460759 Eh
Sum of electronic and thermal Enthalpies -463.459815 Eh
Sum of electronic and thermal Free Energies -463.512871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5774 -1.6400 -4.4143 4.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8478 -39.5117 -27.2493 1.3977 16.1441 3.0774

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