GENERAL INFO

Title: 5g_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478099
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -345.398884405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0013 0.0020 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2604 -46.9949 -46.9963 0.0053 -0.0088 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -345.398884405 Eh
Zero-point correction 0.183454 Eh
Thermal correction to Energy 0.189780 Eh
Thermal correction to Enthalpy 0.190724 Eh
Thermal correction to Gibbs Free Energy 0.153033 Eh
Sum of electronic and zero-point Energies -345.215430 Eh
Sum of electronic and thermal Energies -345.209104 Eh
Sum of electronic and thermal Enthalpies -345.208160 Eh
Sum of electronic and thermal Free Energies -345.245852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0013 0.0020 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2604 -46.9949 -46.9963 0.0053 -0.0088 0.0021

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