GENERAL INFO

Title: 000169616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -498.860933714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0029 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1181 -41.3917 -69.0050 -0.0001 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -498.860933714 Eh
Zero-point correction 0.242894 Eh
Thermal correction to Energy 0.254796 Eh
Thermal correction to Enthalpy 0.255740 Eh
Thermal correction to Gibbs Free Energy 0.204872 Eh
Sum of electronic and zero-point Energies -498.618040 Eh
Sum of electronic and thermal Energies -498.606138 Eh
Sum of electronic and thermal Enthalpies -498.605193 Eh
Sum of electronic and thermal Free Energies -498.656061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
29.1181 -41.3917 -69.0050 0.0002 0.0001 -0.0004

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