GENERAL INFO

Title: 000296009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2
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: -422.146324487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5049 0.8614 0.0484 2.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4242 -57.3108 -64.5049 -2.2721 -0.0063 2.0573

JOB |

Energies

Energy Value Units
SCF Done: -422.146370685 Eh
Zero-point correction 0.208955 Eh
Thermal correction to Energy 0.219806 Eh
Thermal correction to Enthalpy 0.220750 Eh
Thermal correction to Gibbs Free Energy 0.171087 Eh
Sum of electronic and zero-point Energies -421.937415 Eh
Sum of electronic and thermal Energies -421.926565 Eh
Sum of electronic and thermal Enthalpies -421.925621 Eh
Sum of electronic and thermal Free Energies -421.975283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5070 -0.8526 -0.0760 2.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4672 -56.8859 -64.9726 -2.0344 -0.3114 -0.8494

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