GENERAL INFO

Title: 000022006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -651.731525309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9952 4.0733 0.3420 4.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0666 -84.8413 -99.5586 1.1510 2.2764 -0.1398

JOB |

Energies

Energy Value Units
SCF Done: -651.731527774 Eh
Zero-point correction 0.269396 Eh
Thermal correction to Energy 0.282636 Eh
Thermal correction to Enthalpy 0.283581 Eh
Thermal correction to Gibbs Free Energy 0.230387 Eh
Sum of electronic and zero-point Energies -651.462132 Eh
Sum of electronic and thermal Energies -651.448891 Eh
Sum of electronic and thermal Enthalpies -651.447947 Eh
Sum of electronic and thermal Free Energies -651.501140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9770 4.0811 0.2984 4.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3099 -85.2407 -99.5612 1.7450 2.3111 -0.3697

Report data Creative Commons License
This HTML file Creative Commons License