GENERAL INFO

Title: 000256181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -674.140546449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1359 0.1333 0.2174 0.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5650 -79.6465 -81.6962 11.3747 6.9487 1.0286

JOB |

Energies

Energy Value Units
SCF Done: -674.140540811 Eh
Zero-point correction 0.225160 Eh
Thermal correction to Energy 0.241062 Eh
Thermal correction to Enthalpy 0.242007 Eh
Thermal correction to Gibbs Free Energy 0.180736 Eh
Sum of electronic and zero-point Energies -673.915381 Eh
Sum of electronic and thermal Energies -673.899478 Eh
Sum of electronic and thermal Enthalpies -673.898534 Eh
Sum of electronic and thermal Free Energies -673.959805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1407 0.2374 0.0846 0.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0291 -79.9977 -81.8940 11.9917 -1.8333 -0.7734

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