GENERAL INFO

Title: ts1-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H7F3NO
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: -585.642823877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2827 6.3624 -1.6239 6.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2816 -33.3411 -43.9845 4.3781 -0.4503 0.1592

JOB |

Energies

Energy Value Units
SCF Done: -585.642823877 Eh
Zero-point correction 0.114179 Eh
Thermal correction to Energy 0.125151 Eh
Thermal correction to Enthalpy 0.126096 Eh
Thermal correction to Gibbs Free Energy 0.076816 Eh
Sum of electronic and zero-point Energies -585.528645 Eh
Sum of electronic and thermal Energies -585.517673 Eh
Sum of electronic and thermal Enthalpies -585.516728 Eh
Sum of electronic and thermal Free Energies -585.566008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2827 6.3624 -1.6239 6.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2816 -33.3411 -43.9845 4.3781 -0.4503 0.1592

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