GENERAL INFO

Title: 000258225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N4
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: -765.777914807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 0.2321 0.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9398 -135.2882 -102.5834 -27.8062 -0.0101 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -765.777918495 Eh
Zero-point correction 0.361878 Eh
Thermal correction to Energy 0.382297 Eh
Thermal correction to Enthalpy 0.383241 Eh
Thermal correction to Gibbs Free Energy 0.313808 Eh
Sum of electronic and zero-point Energies -765.416041 Eh
Sum of electronic and thermal Energies -765.395622 Eh
Sum of electronic and thermal Enthalpies -765.394677 Eh
Sum of electronic and thermal Free Energies -765.464110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.2321 0.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4784 -137.7506 -102.5820 -26.6860 -0.0004 0.0002

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