GENERAL INFO

Title: 000176418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -537.487613531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7170 1.1789 -0.7505 1.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2957 -75.6759 -81.8556 3.4510 -0.0313 0.3277

JOB |

Energies

Energy Value Units
SCF Done: -537.487624791 Eh
Zero-point correction 0.245858 Eh
Thermal correction to Energy 0.259747 Eh
Thermal correction to Enthalpy 0.260691 Eh
Thermal correction to Gibbs Free Energy 0.203023 Eh
Sum of electronic and zero-point Energies -537.241767 Eh
Sum of electronic and thermal Energies -537.227878 Eh
Sum of electronic and thermal Enthalpies -537.226934 Eh
Sum of electronic and thermal Free Energies -537.284602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7377 1.1122 0.8279 1.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9132 -75.7137 -81.9479 -3.5629 -0.3370 0.0566

Report data Creative Commons License
This HTML file Creative Commons License