GENERAL INFO

Title: 000034370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -462.608883818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6931 3.1725 0.5230 3.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3067 -70.9891 -69.5549 8.8065 3.8837 -1.0859

JOB |

Energies

Energy Value Units
SCF Done: -462.608872682 Eh
Zero-point correction 0.258338 Eh
Thermal correction to Energy 0.270951 Eh
Thermal correction to Enthalpy 0.271895 Eh
Thermal correction to Gibbs Free Energy 0.217325 Eh
Sum of electronic and zero-point Energies -462.350535 Eh
Sum of electronic and thermal Energies -462.337922 Eh
Sum of electronic and thermal Enthalpies -462.336977 Eh
Sum of electronic and thermal Free Energies -462.391548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7326 2.9077 -1.3519 3.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6970 -71.4387 -68.9997 9.8472 -1.9223 0.2439

Report data Creative Commons License
This HTML file Creative Commons License