GENERAL INFO

Title: 000029456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -652.904592408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7699 -1.0192 -0.7855 1.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2944 -87.2655 -97.0558 -7.0711 -1.3599 5.2105

JOB |

Energies

Energy Value Units
SCF Done: -652.904586130 Eh
Zero-point correction 0.290459 Eh
Thermal correction to Energy 0.304943 Eh
Thermal correction to Enthalpy 0.305887 Eh
Thermal correction to Gibbs Free Energy 0.247852 Eh
Sum of electronic and zero-point Energies -652.614127 Eh
Sum of electronic and thermal Energies -652.599643 Eh
Sum of electronic and thermal Enthalpies -652.598699 Eh
Sum of electronic and thermal Free Energies -652.656734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7730 1.2715 -0.1823 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5217 -85.1543 -99.2827 -7.1606 -1.9126 1.1579

Report data Creative Commons License
This HTML file Creative Commons License