GENERAL INFO

Title: 5g_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478078
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C6H12N2
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: -345.401024649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0022 0.0017 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0429 -46.5752 -46.5752 0.0056 -0.0097 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -345.401024649 Eh
Zero-point correction 0.183372 Eh
Thermal correction to Energy 0.189727 Eh
Thermal correction to Enthalpy 0.190671 Eh
Thermal correction to Gibbs Free Energy 0.152852 Eh
Sum of electronic and zero-point Energies -345.217653 Eh
Sum of electronic and thermal Energies -345.211298 Eh
Sum of electronic and thermal Enthalpies -345.210354 Eh
Sum of electronic and thermal Free Energies -345.248172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0022 0.0017 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0429 -46.5751 -46.5752 0.0056 -0.0097 0.0025

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