GENERAL INFO

Title: 000276838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O4
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: -1256.55042627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 9.8222 0.0036 9.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7157 -178.3966 -165.5153 0.0023 2.4054 -0.0093

JOB |

Energies

Energy Value Units
SCF Done: -1256.55044524 Eh
Zero-point correction 0.325700 Eh
Thermal correction to Energy 0.349681 Eh
Thermal correction to Enthalpy 0.350625 Eh
Thermal correction to Gibbs Free Energy 0.267498 Eh
Sum of electronic and zero-point Energies -1256.224745 Eh
Sum of electronic and thermal Energies -1256.200765 Eh
Sum of electronic and thermal Enthalpies -1256.199820 Eh
Sum of electronic and thermal Free Energies -1256.282947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -9.8221 -0.0005 9.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5082 -175.1478 -165.7235 -0.0013 -1.3524 -0.0026

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