GENERAL INFO

Title: TMAF_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478060
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -314.306073211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4779 7.6437 12.2095 15.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7058 -48.9080 -65.9105 -14.0347 -21.2266 -20.8764

JOB |

Energies

Energy Value Units
SCF Done: -314.306073211 Eh
Zero-point correction 0.164592 Eh
Thermal correction to Energy 0.173404 Eh
Thermal correction to Enthalpy 0.174349 Eh
Thermal correction to Gibbs Free Energy 0.131102 Eh
Sum of electronic and zero-point Energies -314.141481 Eh
Sum of electronic and thermal Energies -314.132669 Eh
Sum of electronic and thermal Enthalpies -314.131725 Eh
Sum of electronic and thermal Free Energies -314.174972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4779 7.6437 12.2095 15.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7058 -48.9080 -65.9105 -14.0347 -21.2266 -20.8764

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