GENERAL INFO

Title: 000085306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -460.236285546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0026 0.2895 0.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3753 -60.6245 -72.7006 -2.0657 -0.0889 -4.0306

JOB |

Energies

Energy Value Units
SCF Done: -460.236280110 Eh
Zero-point correction 0.213386 Eh
Thermal correction to Energy 0.225535 Eh
Thermal correction to Enthalpy 0.226479 Eh
Thermal correction to Gibbs Free Energy 0.175845 Eh
Sum of electronic and zero-point Energies -460.022894 Eh
Sum of electronic and thermal Energies -460.010745 Eh
Sum of electronic and thermal Enthalpies -460.009801 Eh
Sum of electronic and thermal Free Energies -460.060435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0010 0.2896 0.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3420 -60.6137 -72.7441 -1.9696 0.0835 3.9735

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