GENERAL INFO

Title: 000064963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -535.064289004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0676 -1.1898 1.2324 1.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5143 -72.5274 -74.9062 -0.5246 -8.3306 1.9827

JOB |

Energies

Energy Value Units
SCF Done: -535.064282893 Eh
Zero-point correction 0.289249 Eh
Thermal correction to Energy 0.302456 Eh
Thermal correction to Enthalpy 0.303401 Eh
Thermal correction to Gibbs Free Energy 0.250824 Eh
Sum of electronic and zero-point Energies -534.775034 Eh
Sum of electronic and thermal Energies -534.761826 Eh
Sum of electronic and thermal Enthalpies -534.760882 Eh
Sum of electronic and thermal Free Energies -534.813459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0529 -1.1591 1.2619 1.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1897 -72.4847 -75.3539 -0.8080 -8.3885 1.8842

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