GENERAL INFO

Title: TMAF_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478108
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C4H12FN
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -314.277969841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8969 5.4502 9.5893 12.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9288 -44.9390 -59.3748 -9.6001 -15.7205 -14.5542

JOB |

Energies

Energy Value Units
SCF Done: -314.277969841 Eh
Zero-point correction 0.164782 Eh
Thermal correction to Energy 0.173080 Eh
Thermal correction to Enthalpy 0.174025 Eh
Thermal correction to Gibbs Free Energy 0.133091 Eh
Sum of electronic and zero-point Energies -314.113188 Eh
Sum of electronic and thermal Energies -314.104889 Eh
Sum of electronic and thermal Enthalpies -314.103945 Eh
Sum of electronic and thermal Free Energies -314.144879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8969 5.4501 9.5893 12.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9288 -44.9390 -59.3748 -9.6001 -15.7205 -14.5542

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