GENERAL INFO

Title: 000284633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4
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: -764.631222936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1804 -4.5696 -1.6565 7.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2042 -115.4391 -106.8649 12.7963 4.2657 -2.4620

JOB |

Energies

Energy Value Units
SCF Done: -764.631069683 Eh
Zero-point correction 0.347076 Eh
Thermal correction to Energy 0.361526 Eh
Thermal correction to Enthalpy 0.362470 Eh
Thermal correction to Gibbs Free Energy 0.306601 Eh
Sum of electronic and zero-point Energies -764.283994 Eh
Sum of electronic and thermal Energies -764.269544 Eh
Sum of electronic and thermal Enthalpies -764.268600 Eh
Sum of electronic and thermal Free Energies -764.324469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5892 -5.3749 -0.7158 7.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3334 -120.3010 -106.0620 13.9503 1.2580 -0.3446

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