GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-f-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33343
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12FN
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -314.302105979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2025 0.9223 -1.5730 10.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1308 -36.6489 -37.0064 -0.4986 -1.0811 -0.0430

JOB |

Energies

Energy Value Units
SCF Done: -314.302105979 Eh
Zero-point correction 0.161566 Eh
Thermal correction to Energy 0.170063 Eh
Thermal correction to Enthalpy 0.171008 Eh
Thermal correction to Gibbs Free Energy 0.129377 Eh
Sum of electronic and zero-point Energies -314.140540 Eh
Sum of electronic and thermal Energies -314.132043 Eh
Sum of electronic and thermal Enthalpies -314.131098 Eh
Sum of electronic and thermal Free Energies -314.172729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2025 0.9223 -1.5730 10.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1308 -36.6489 -37.0064 -0.4986 -1.0811 -0.0430

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