GENERAL INFO

Title: 000088715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 6
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: -797.849553800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0020 -0.3850 0.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8303 -110.9902 -104.5978 -19.3158 -0.0145 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -797.849496519 Eh
Zero-point correction 0.338200 Eh
Thermal correction to Energy 0.358293 Eh
Thermal correction to Enthalpy 0.359237 Eh
Thermal correction to Gibbs Free Energy 0.288220 Eh
Sum of electronic and zero-point Energies -797.511296 Eh
Sum of electronic and thermal Energies -797.491204 Eh
Sum of electronic and thermal Enthalpies -797.490259 Eh
Sum of electronic and thermal Free Energies -797.561277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0015 0.3852 0.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3627 -109.4595 -104.6006 19.3008 0.0120 0.0094

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