GENERAL INFO

Title: 000232826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O8
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: -1557.37590129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0039 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8708 -207.9013 -180.5002 52.9089 0.1290 0.0359

JOB |

Energies

Energy Value Units
SCF Done: -1557.37589897 Eh
Zero-point correction 0.343531 Eh
Thermal correction to Energy 0.370201 Eh
Thermal correction to Enthalpy 0.371145 Eh
Thermal correction to Gibbs Free Energy 0.280384 Eh
Sum of electronic and zero-point Energies -1557.032368 Eh
Sum of electronic and thermal Energies -1557.005698 Eh
Sum of electronic and thermal Enthalpies -1557.004754 Eh
Sum of electronic and thermal Free Energies -1557.095515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 0.0039 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1894 -207.5828 -180.5000 53.3337 -0.2188 -0.0160

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