GENERAL INFO

Title: 000283391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.603406207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7444 4.7373 0.1474 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2623 -122.6580 -97.0294 -2.3885 1.4048 0.7918

JOB |

Energies

Energy Value Units
SCF Done: -726.603389509 Eh
Zero-point correction 0.256303 Eh
Thermal correction to Energy 0.270730 Eh
Thermal correction to Enthalpy 0.271675 Eh
Thermal correction to Gibbs Free Energy 0.212053 Eh
Sum of electronic and zero-point Energies -726.347087 Eh
Sum of electronic and thermal Energies -726.332659 Eh
Sum of electronic and thermal Enthalpies -726.331715 Eh
Sum of electronic and thermal Free Energies -726.391337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9554 -4.7008 0.0652 4.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4533 -122.2396 -97.2078 3.5321 -1.5291 1.8846

Report data Creative Commons License
This HTML file Creative Commons License