GENERAL INFO

Title: 000291213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11NO4
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: -1122.83240903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9115 -0.0562 -3.7821 3.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3204 -130.4347 -158.4802 -1.3222 -3.1451 -1.0974

JOB |

Energies

Energy Value Units
SCF Done: -1122.83240774 Eh
Zero-point correction 0.256377 Eh
Thermal correction to Energy 0.274735 Eh
Thermal correction to Enthalpy 0.275679 Eh
Thermal correction to Gibbs Free Energy 0.210481 Eh
Sum of electronic and zero-point Energies -1122.576031 Eh
Sum of electronic and thermal Energies -1122.557673 Eh
Sum of electronic and thermal Enthalpies -1122.556729 Eh
Sum of electronic and thermal Free Energies -1122.621927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7950 -0.4679 -3.7804 3.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1635 -131.7916 -156.9867 -1.6862 -3.6799 -5.3350

Report data Creative Commons License
This HTML file Creative Commons License