GENERAL INFO

Title: 5g_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478053
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -345.401806405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0019 0.0003 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4948 -46.3570 -46.3562 0.0060 -0.0102 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -345.401806405 Eh
Zero-point correction 0.183358 Eh
Thermal correction to Energy 0.189724 Eh
Thermal correction to Enthalpy 0.190669 Eh
Thermal correction to Gibbs Free Energy 0.152799 Eh
Sum of electronic and zero-point Energies -345.218448 Eh
Sum of electronic and thermal Energies -345.212082 Eh
Sum of electronic and thermal Enthalpies -345.211138 Eh
Sum of electronic and thermal Free Energies -345.249007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0019 0.0003 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4948 -46.3570 -46.3562 0.0060 -0.0102 0.0004

Report data Creative Commons License
This HTML file Creative Commons License