GENERAL INFO

Title: 000146486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -612.473513228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 0.0002 -2.9579 2.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6348 -82.1624 -79.8187 -1.9628 -0.0032 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -612.473345151 Eh
Zero-point correction 0.238743 Eh
Thermal correction to Energy 0.252461 Eh
Thermal correction to Enthalpy 0.253406 Eh
Thermal correction to Gibbs Free Energy 0.196936 Eh
Sum of electronic and zero-point Energies -612.234602 Eh
Sum of electronic and thermal Energies -612.220884 Eh
Sum of electronic and thermal Enthalpies -612.219940 Eh
Sum of electronic and thermal Free Energies -612.276409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 2.9576 0.0011 2.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4538 -79.8560 -81.3502 -0.0014 -2.6232 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License