GENERAL INFO

Title: 000044831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -731.399487080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3302 2.8450 0.5164 2.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6797 -100.0594 -113.2406 -6.3440 5.4764 -0.5559

JOB |

Energies

Energy Value Units
SCF Done: -731.399475662 Eh
Zero-point correction 0.346715 Eh
Thermal correction to Energy 0.362814 Eh
Thermal correction to Enthalpy 0.363758 Eh
Thermal correction to Gibbs Free Energy 0.302355 Eh
Sum of electronic and zero-point Energies -731.052761 Eh
Sum of electronic and thermal Energies -731.036662 Eh
Sum of electronic and thermal Enthalpies -731.035718 Eh
Sum of electronic and thermal Free Energies -731.097121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4320 -2.8540 -0.3706 2.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9732 -100.8980 -113.2722 6.1315 -5.5198 -0.9704

Report data Creative Commons License
This HTML file Creative Commons License