GENERAL INFO

Title: 000069763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -688.544623129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0166 0.0002 0.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1634 -105.9485 -88.5398 0.8099 0.0179 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -688.544623075 Eh
Zero-point correction 0.245098 Eh
Thermal correction to Energy 0.259377 Eh
Thermal correction to Enthalpy 0.260321 Eh
Thermal correction to Gibbs Free Energy 0.199665 Eh
Sum of electronic and zero-point Energies -688.299525 Eh
Sum of electronic and thermal Energies -688.285246 Eh
Sum of electronic and thermal Enthalpies -688.284302 Eh
Sum of electronic and thermal Free Energies -688.344958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0002 0.0166 0.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1620 -88.5398 -105.9712 -0.0171 0.7854 0.0000

Report data Creative Commons License
This HTML file Creative Commons License