GENERAL INFO

Title: 000282556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12N2O3
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: -1179.08440633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0629 -0.9790 -0.0015 3.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0133 -140.7844 -160.2264 6.0925 4.8487 -14.1947

JOB |

Energies

Energy Value Units
SCF Done: -1179.08441821 Eh
Zero-point correction 0.277953 Eh
Thermal correction to Energy 0.299156 Eh
Thermal correction to Enthalpy 0.300100 Eh
Thermal correction to Gibbs Free Energy 0.226641 Eh
Sum of electronic and zero-point Energies -1178.806466 Eh
Sum of electronic and thermal Energies -1178.785262 Eh
Sum of electronic and thermal Enthalpies -1178.784318 Eh
Sum of electronic and thermal Free Energies -1178.857777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0704 0.9580 0.0130 3.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6737 -144.8060 -156.1125 7.1434 -3.9429 15.9587

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