GENERAL INFO

Title: 000022010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -730.239093956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0375 3.2569 0.6359 3.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5362 -94.9853 -112.5404 -1.0505 1.2708 2.0839

JOB |

Energies

Energy Value Units
SCF Done: -730.239074812 Eh
Zero-point correction 0.324670 Eh
Thermal correction to Energy 0.341014 Eh
Thermal correction to Enthalpy 0.341958 Eh
Thermal correction to Gibbs Free Energy 0.281558 Eh
Sum of electronic and zero-point Energies -729.914405 Eh
Sum of electronic and thermal Energies -729.898061 Eh
Sum of electronic and thermal Enthalpies -729.897117 Eh
Sum of electronic and thermal Free Energies -729.957516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0944 3.2234 0.6218 3.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8052 -94.8005 -112.5606 -0.9413 1.4517 2.0207

Report data Creative Commons License
This HTML file Creative Commons License