GENERAL INFO

Title: 000058263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -689.763825686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0633 0.9693 1.3355 3.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1910 -94.3023 -102.5932 0.2098 4.0874 3.0828

JOB |

Energies

Energy Value Units
SCF Done: -689.763839829 Eh
Zero-point correction 0.271527 Eh
Thermal correction to Energy 0.286848 Eh
Thermal correction to Enthalpy 0.287792 Eh
Thermal correction to Gibbs Free Energy 0.228324 Eh
Sum of electronic and zero-point Energies -689.492313 Eh
Sum of electronic and thermal Energies -689.476992 Eh
Sum of electronic and thermal Enthalpies -689.476048 Eh
Sum of electronic and thermal Free Energies -689.535516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1347 -1.1332 0.9985 3.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7252 -93.3419 -103.9186 0.2972 -2.3067 -0.9283

Report data Creative Commons License
This HTML file Creative Commons License