GENERAL INFO

Title: 000259106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2
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: -462.600564407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6645 -1.4994 0.7337 2.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7641 -68.6326 -70.1471 -0.9468 3.1907 0.8505

JOB |

Energies

Energy Value Units
SCF Done: -462.600480340 Eh
Zero-point correction 0.259307 Eh
Thermal correction to Energy 0.271762 Eh
Thermal correction to Enthalpy 0.272706 Eh
Thermal correction to Gibbs Free Energy 0.220178 Eh
Sum of electronic and zero-point Energies -462.341174 Eh
Sum of electronic and thermal Energies -462.328719 Eh
Sum of electronic and thermal Enthalpies -462.327774 Eh
Sum of electronic and thermal Free Energies -462.380302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6350 1.6768 -0.2659 2.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8397 -69.0013 -69.7280 1.8881 -2.6708 1.0281

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