GENERAL INFO

Title: 000143091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -500.595233786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0652 0.9151 -0.1679 0.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6827 -74.5517 -74.4134 -0.3296 -1.8046 0.9385

JOB |

Energies

Energy Value Units
SCF Done: -500.595266586 Eh
Zero-point correction 0.263311 Eh
Thermal correction to Energy 0.275581 Eh
Thermal correction to Enthalpy 0.276525 Eh
Thermal correction to Gibbs Free Energy 0.227245 Eh
Sum of electronic and zero-point Energies -500.331955 Eh
Sum of electronic and thermal Energies -500.319686 Eh
Sum of electronic and thermal Enthalpies -500.318741 Eh
Sum of electronic and thermal Free Energies -500.368021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0720 -0.9222 0.1195 0.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6198 -74.5751 -74.3914 0.2724 1.7431 0.9564

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