GENERAL INFO

Title: 000250439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N8
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: -752.646237520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 1.1852 0.3878 1.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4866 -80.3299 -102.2904 -16.9682 -0.0229 5.1842

JOB |

Energies

Energy Value Units
SCF Done: -752.646215795 Eh
Zero-point correction 0.280375 Eh
Thermal correction to Energy 0.299688 Eh
Thermal correction to Enthalpy 0.300632 Eh
Thermal correction to Gibbs Free Energy 0.233588 Eh
Sum of electronic and zero-point Energies -752.365841 Eh
Sum of electronic and thermal Energies -752.346528 Eh
Sum of electronic and thermal Enthalpies -752.345583 Eh
Sum of electronic and thermal Free Energies -752.412627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5037 -1.3930 -0.1529 1.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7697 -84.7122 -103.5007 5.9879 -0.2571 1.9818

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