GENERAL INFO

Title: 000291022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2
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: -880.007038668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2640 0.0001 1.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1490 -109.9293 -128.0816 0.0003 6.7027 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -880.006994240 Eh
Zero-point correction 0.299034 Eh
Thermal correction to Energy 0.317203 Eh
Thermal correction to Enthalpy 0.318147 Eh
Thermal correction to Gibbs Free Energy 0.249719 Eh
Sum of electronic and zero-point Energies -879.707960 Eh
Sum of electronic and thermal Energies -879.689791 Eh
Sum of electronic and thermal Enthalpies -879.688847 Eh
Sum of electronic and thermal Free Energies -879.757275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2637 0.0000 1.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5171 -110.0327 -129.7165 0.0001 5.7039 0.0000

Report data Creative Commons License
This HTML file Creative Commons License