GENERAL INFO

Title: 000244955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24N6O2
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: -1558.29586739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 0.3963 0.0390 0.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5338 -207.2582 -177.1803 -0.7347 0.5227 -3.3770

JOB |

Energies

Energy Value Units
SCF Done: -1558.29585407 Eh
Zero-point correction 0.463926 Eh
Thermal correction to Energy 0.495929 Eh
Thermal correction to Enthalpy 0.496874 Eh
Thermal correction to Gibbs Free Energy 0.395661 Eh
Sum of electronic and zero-point Energies -1557.831928 Eh
Sum of electronic and thermal Energies -1557.799925 Eh
Sum of electronic and thermal Enthalpies -1557.798980 Eh
Sum of electronic and thermal Free Energies -1557.900193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.0068 -0.3982 0.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0301 -174.3073 -207.3772 15.4023 0.2085 0.1020

Report data Creative Commons License
This HTML file Creative Commons License