GENERAL INFO

Title: ts4-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H9FNO2
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: -424.292956658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9517 -1.4154 0.1680 3.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.4684 -35.4581 -32.7997 0.2116 -4.6147 0.1337

JOB |

Energies

Energy Value Units
SCF Done: -424.292956658 Eh
Zero-point correction 0.125403 Eh
Thermal correction to Energy 0.137338 Eh
Thermal correction to Enthalpy 0.138282 Eh
Thermal correction to Gibbs Free Energy 0.086263 Eh
Sum of electronic and zero-point Energies -424.167553 Eh
Sum of electronic and thermal Energies -424.155619 Eh
Sum of electronic and thermal Enthalpies -424.154675 Eh
Sum of electronic and thermal Free Energies -424.206693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9517 -1.4154 0.1680 3.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.4684 -35.4581 -32.7997 0.2116 -4.6147 0.1337

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