GENERAL INFO

Title: 000259372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N4O3
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: -1214.72733472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5571 -4.0492 -1.6423 12.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4567 -160.1262 -155.0301 1.4477 -6.5612 7.4987

JOB |

Energies

Energy Value Units
SCF Done: -1214.72732044 Eh
Zero-point correction 0.319515 Eh
Thermal correction to Energy 0.343712 Eh
Thermal correction to Enthalpy 0.344656 Eh
Thermal correction to Gibbs Free Energy 0.263006 Eh
Sum of electronic and zero-point Energies -1214.407806 Eh
Sum of electronic and thermal Energies -1214.383608 Eh
Sum of electronic and thermal Enthalpies -1214.382664 Eh
Sum of electronic and thermal Free Energies -1214.464314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5491 3.7572 2.2721 12.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9298 -162.1638 -153.5154 -2.7508 5.3205 6.3028

Report data Creative Commons License
This HTML file Creative Commons License