GENERAL INFO

Title: 000091537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -765.752723383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0002 -0.8950 0.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6439 -141.0478 -101.3541 6.9769 0.0001 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -765.752776323 Eh
Zero-point correction 0.355367 Eh
Thermal correction to Energy 0.378010 Eh
Thermal correction to Enthalpy 0.378954 Eh
Thermal correction to Gibbs Free Energy 0.303550 Eh
Sum of electronic and zero-point Energies -765.397409 Eh
Sum of electronic and thermal Energies -765.374766 Eh
Sum of electronic and thermal Enthalpies -765.373822 Eh
Sum of electronic and thermal Free Energies -765.449227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.8948 0.0000 0.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6264 -102.2291 -136.0671 0.0012 -15.6540 0.0041

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