GENERAL INFO

Title: 000223461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N4
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: -688.506095708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1402 1.5814 1.5233 2.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0619 -104.4926 -98.3226 -6.5898 -11.2279 -4.1803

JOB |

Energies

Energy Value Units
SCF Done: -688.506089240 Eh
Zero-point correction 0.332714 Eh
Thermal correction to Energy 0.349153 Eh
Thermal correction to Enthalpy 0.350098 Eh
Thermal correction to Gibbs Free Energy 0.284787 Eh
Sum of electronic and zero-point Energies -688.173375 Eh
Sum of electronic and thermal Energies -688.156936 Eh
Sum of electronic and thermal Enthalpies -688.155992 Eh
Sum of electronic and thermal Free Energies -688.221302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1157 -1.5505 1.5568 2.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8338 -104.4521 -98.6659 -6.4249 11.5023 4.4718

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