GENERAL INFO

Title: 000002980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 22 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: -536.285966090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3202 -1.5357 -0.5183 2.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5889 -76.4283 -75.6876 -4.5397 -4.4207 3.1286

JOB |

Energies

Energy Value Units
SCF Done: -536.285956964 Eh
Zero-point correction 0.307090 Eh
Thermal correction to Energy 0.323652 Eh
Thermal correction to Enthalpy 0.324596 Eh
Thermal correction to Gibbs Free Energy 0.261230 Eh
Sum of electronic and zero-point Energies -535.978867 Eh
Sum of electronic and thermal Energies -535.962305 Eh
Sum of electronic and thermal Enthalpies -535.961361 Eh
Sum of electronic and thermal Free Energies -536.024727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3046 -1.5660 -0.4638 2.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5216 -76.3259 -75.9483 -4.8073 -4.2961 3.0906

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