GENERAL INFO

Title: 000144262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77348
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: -731.301027056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7395 -1.3953 -0.4146 1.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3066 -105.7043 -107.2969 -1.6581 -1.2267 -2.4880

JOB |

Energies

Energy Value Units
SCF Done: -731.300956864 Eh
Zero-point correction 0.427678 Eh
Thermal correction to Energy 0.446899 Eh
Thermal correction to Enthalpy 0.447843 Eh
Thermal correction to Gibbs Free Energy 0.381924 Eh
Sum of electronic and zero-point Energies -730.873278 Eh
Sum of electronic and thermal Energies -730.854058 Eh
Sum of electronic and thermal Enthalpies -730.853113 Eh
Sum of electronic and thermal Free Energies -730.919033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5772 -1.4128 0.5795 1.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0322 -105.4934 -107.9031 1.1465 -1.2909 2.4077

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