GENERAL INFO

Title: 000299754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N4
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: -533.858204637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4765 -1.5837 0.1747 1.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5043 -69.3502 -79.4941 2.7013 1.1609 -0.6072

JOB |

Energies

Energy Value Units
SCF Done: -533.858200629 Eh
Zero-point correction 0.262363 Eh
Thermal correction to Energy 0.276146 Eh
Thermal correction to Enthalpy 0.277090 Eh
Thermal correction to Gibbs Free Energy 0.222093 Eh
Sum of electronic and zero-point Energies -533.595838 Eh
Sum of electronic and thermal Energies -533.582055 Eh
Sum of electronic and thermal Enthalpies -533.581111 Eh
Sum of electronic and thermal Free Energies -533.636108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4944 -1.5757 0.1961 1.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4892 -69.5652 -79.4747 2.5897 1.3230 -0.6482

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