GENERAL INFO

Title: 000171086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 20 N 4
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: -1296.17687922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 -0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4339 -178.4056 -185.2361 -0.2702 -8.9719 0.5982

JOB |

Energies

Energy Value Units
SCF Done: -1296.17688144 Eh
Zero-point correction 0.399626 Eh
Thermal correction to Energy 0.424922 Eh
Thermal correction to Enthalpy 0.425866 Eh
Thermal correction to Gibbs Free Energy 0.343842 Eh
Sum of electronic and zero-point Energies -1295.777255 Eh
Sum of electronic and thermal Energies -1295.751960 Eh
Sum of electronic and thermal Enthalpies -1295.751015 Eh
Sum of electronic and thermal Free Energies -1295.833039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 -0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6916 -177.8958 -185.4897 -3.8116 -8.3419 1.5339

Report data Creative Commons License
This HTML file Creative Commons License