GENERAL INFO

Title: 000005929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -460.190821387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7962 -0.2503 1.4029 2.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8212 -63.3648 -67.4779 4.3263 -2.9019 -3.3258

JOB |

Energies

Energy Value Units
SCF Done: -460.190820907 Eh
Zero-point correction 0.214609 Eh
Thermal correction to Energy 0.225958 Eh
Thermal correction to Enthalpy 0.226902 Eh
Thermal correction to Gibbs Free Energy 0.176975 Eh
Sum of electronic and zero-point Energies -459.976212 Eh
Sum of electronic and thermal Energies -459.964863 Eh
Sum of electronic and thermal Enthalpies -459.963919 Eh
Sum of electronic and thermal Free Energies -460.013846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8405 -0.2956 1.3349 2.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0482 -63.1783 -68.1796 4.2748 -2.0300 -2.7718

Report data Creative Commons License
This HTML file Creative Commons License