GENERAL INFO

Title: 000266013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O4
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: -1234.59242310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8536 3.2963 2.7681 6.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2388 -139.9180 -154.8893 16.5265 -18.5258 0.4179

JOB |

Energies

Energy Value Units
SCF Done: -1234.59237879 Eh
Zero-point correction 0.310513 Eh
Thermal correction to Energy 0.332403 Eh
Thermal correction to Enthalpy 0.333348 Eh
Thermal correction to Gibbs Free Energy 0.255388 Eh
Sum of electronic and zero-point Energies -1234.281866 Eh
Sum of electronic and thermal Energies -1234.259975 Eh
Sum of electronic and thermal Enthalpies -1234.259031 Eh
Sum of electronic and thermal Free Energies -1234.336991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0680 2.7856 -2.9402 6.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4501 -138.4438 -155.4102 -15.2053 -17.9752 -1.2382

Report data Creative Commons License
This HTML file Creative Commons License