GENERAL INFO

Title: 000277540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173402
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: -462.565086764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1033 -1.0743 -0.9658 1.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1026 -70.6826 -68.0569 -2.0073 -0.2133 0.7792

JOB |

Energies

Energy Value Units
SCF Done: -462.565132162 Eh
Zero-point correction 0.259104 Eh
Thermal correction to Energy 0.271196 Eh
Thermal correction to Enthalpy 0.272140 Eh
Thermal correction to Gibbs Free Energy 0.221516 Eh
Sum of electronic and zero-point Energies -462.306028 Eh
Sum of electronic and thermal Energies -462.293936 Eh
Sum of electronic and thermal Enthalpies -462.292992 Eh
Sum of electronic and thermal Free Energies -462.343616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 1.3900 -0.3612 1.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2629 -69.2970 -69.2259 -2.1278 -0.6525 -1.6590

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