GENERAL INFO

Title: 000230119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O6
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: -1406.86710943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6340 -0.3494 -2.2260 7.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8180 -147.8188 -194.6470 2.6699 15.1505 -4.9584

JOB |

Energies

Energy Value Units
SCF Done: -1406.86714909 Eh
Zero-point correction 0.331953 Eh
Thermal correction to Energy 0.357676 Eh
Thermal correction to Enthalpy 0.358620 Eh
Thermal correction to Gibbs Free Energy 0.272347 Eh
Sum of electronic and zero-point Energies -1406.535196 Eh
Sum of electronic and thermal Energies -1406.509473 Eh
Sum of electronic and thermal Enthalpies -1406.508529 Eh
Sum of electronic and thermal Free Energies -1406.594803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6363 0.7684 -2.1118 7.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3972 -147.5332 -195.4801 -0.7645 -15.1632 2.9474

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