GENERAL INFO

Title: 000225321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28N4
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: -692.083887503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0655 -0.5612 -1.7309 2.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5470 -100.7549 -106.0108 -4.0086 8.7537 -1.7080

JOB |

Energies

Energy Value Units
SCF Done: -692.083801414 Eh
Zero-point correction 0.398724 Eh
Thermal correction to Energy 0.418437 Eh
Thermal correction to Enthalpy 0.419381 Eh
Thermal correction to Gibbs Free Energy 0.349686 Eh
Sum of electronic and zero-point Energies -691.685078 Eh
Sum of electronic and thermal Energies -691.665365 Eh
Sum of electronic and thermal Enthalpies -691.664421 Eh
Sum of electronic and thermal Free Energies -691.734116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0844 0.4256 1.7572 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8263 -100.4534 -106.1333 4.7322 -8.6064 -1.3146

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