GENERAL INFO

Title: 000271846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O3
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: -1181.62310768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0841 -1.7147 1.9843 4.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1350 -149.2078 -154.8249 -2.8851 3.8370 -3.7275

JOB |

Energies

Energy Value Units
SCF Done: -1181.62312239 Eh
Zero-point correction 0.325583 Eh
Thermal correction to Energy 0.347328 Eh
Thermal correction to Enthalpy 0.348272 Eh
Thermal correction to Gibbs Free Energy 0.272358 Eh
Sum of electronic and zero-point Energies -1181.297540 Eh
Sum of electronic and thermal Energies -1181.275794 Eh
Sum of electronic and thermal Enthalpies -1181.274850 Eh
Sum of electronic and thermal Free Energies -1181.350764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0979 -1.7478 -1.9337 4.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3300 -148.8789 -155.0739 2.9783 3.5828 3.6389

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