GENERAL INFO

Title: TMAF_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478100
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -314.296965230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8245 6.4681 11.3039 14.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4162 -46.2545 -63.6798 -11.6702 -19.0523 -17.6973

JOB |

Energies

Energy Value Units
SCF Done: -314.296965230 Eh
Zero-point correction 0.164773 Eh
Thermal correction to Energy 0.173357 Eh
Thermal correction to Enthalpy 0.174301 Eh
Thermal correction to Gibbs Free Energy 0.132270 Eh
Sum of electronic and zero-point Energies -314.132192 Eh
Sum of electronic and thermal Energies -314.123609 Eh
Sum of electronic and thermal Enthalpies -314.122664 Eh
Sum of electronic and thermal Free Energies -314.164695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8245 6.4681 11.3039 14.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4162 -46.2545 -63.6798 -11.6702 -19.0523 -17.6973

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