GENERAL INFO

Title: 000190205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 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: -731.285041608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.9880 0.0008 0.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3580 -104.2773 -106.7947 -0.0013 0.6826 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -731.285083326 Eh
Zero-point correction 0.424737 Eh
Thermal correction to Energy 0.444884 Eh
Thermal correction to Enthalpy 0.445828 Eh
Thermal correction to Gibbs Free Energy 0.376736 Eh
Sum of electronic and zero-point Energies -730.860347 Eh
Sum of electronic and thermal Energies -730.840200 Eh
Sum of electronic and thermal Enthalpies -730.839255 Eh
Sum of electronic and thermal Free Energies -730.908347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3879 -0.9072 -0.0004 0.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5295 -104.1623 -106.7671 0.3325 -0.6870 -0.2965

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