GENERAL INFO

Title: 000243231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2O6
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: -1290.28845765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9324 -3.4212 -1.8286 7.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5844 -170.1738 -157.4989 6.9221 14.6193 10.2223

JOB |

Energies

Energy Value Units
SCF Done: -1290.28849057 Eh
Zero-point correction 0.272356 Eh
Thermal correction to Energy 0.294729 Eh
Thermal correction to Enthalpy 0.295673 Eh
Thermal correction to Gibbs Free Energy 0.216532 Eh
Sum of electronic and zero-point Energies -1290.016135 Eh
Sum of electronic and thermal Energies -1289.993762 Eh
Sum of electronic and thermal Enthalpies -1289.992817 Eh
Sum of electronic and thermal Free Energies -1290.071959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0322 -2.3147 -2.8812 7.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6666 -175.4584 -152.7524 2.0468 16.4690 2.9379

Report data Creative Commons License
This HTML file Creative Commons License