GENERAL INFO

Title: 000041164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 2
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: -422.124539854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0741 1.7860 2.6422 4.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8399 -58.2324 -63.3218 5.4360 6.8496 -0.7843

JOB |

Energies

Energy Value Units
SCF Done: -422.124491847 Eh
Zero-point correction 0.209175 Eh
Thermal correction to Energy 0.219408 Eh
Thermal correction to Enthalpy 0.220353 Eh
Thermal correction to Gibbs Free Energy 0.173171 Eh
Sum of electronic and zero-point Energies -421.915316 Eh
Sum of electronic and thermal Energies -421.905083 Eh
Sum of electronic and thermal Enthalpies -421.904139 Eh
Sum of electronic and thermal Free Energies -421.951321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0818 -1.8158 2.6127 4.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7364 -58.5727 -63.0898 6.0588 -7.1139 0.8121

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