GENERAL INFO

Title: 000076162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4
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: -686.140417252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2133 -0.9734 0.5477 2.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4443 -96.0687 -98.5150 9.7572 0.9768 -1.5630

JOB |

Energies

Energy Value Units
SCF Done: -686.140425683 Eh
Zero-point correction 0.286954 Eh
Thermal correction to Energy 0.302821 Eh
Thermal correction to Enthalpy 0.303765 Eh
Thermal correction to Gibbs Free Energy 0.241098 Eh
Sum of electronic and zero-point Energies -685.853471 Eh
Sum of electronic and thermal Energies -685.837605 Eh
Sum of electronic and thermal Enthalpies -685.836660 Eh
Sum of electronic and thermal Free Energies -685.899327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2072 0.9333 -0.6365 2.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0872 -96.9943 -98.0599 -9.8885 0.8330 -1.9786

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