GENERAL INFO

Title: 000111134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -730.186195463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6436 -0.8028 1.1201 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2106 -104.6793 -106.7202 47.5441 -20.1670 3.4337

JOB |

Energies

Energy Value Units
SCF Done: -730.186213400 Eh
Zero-point correction 0.401927 Eh
Thermal correction to Energy 0.424289 Eh
Thermal correction to Enthalpy 0.425233 Eh
Thermal correction to Gibbs Free Energy 0.343790 Eh
Sum of electronic and zero-point Energies -729.784287 Eh
Sum of electronic and thermal Energies -729.761925 Eh
Sum of electronic and thermal Enthalpies -729.760980 Eh
Sum of electronic and thermal Free Energies -729.842423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 1.2950 0.4681 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9555 -108.7627 -102.9060 50.6360 -10.7533 -1.8946

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