GENERAL INFO

Title: 000286145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14N2O7
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: -1557.15326926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7449 5.1307 -1.0551 5.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5712 -212.4990 -176.4598 -3.5983 -0.1518 2.8345

JOB |

Energies

Energy Value Units
SCF Done: -1557.15326556 Eh
Zero-point correction 0.328332 Eh
Thermal correction to Energy 0.355201 Eh
Thermal correction to Enthalpy 0.356145 Eh
Thermal correction to Gibbs Free Energy 0.270826 Eh
Sum of electronic and zero-point Energies -1556.824933 Eh
Sum of electronic and thermal Energies -1556.798064 Eh
Sum of electronic and thermal Enthalpies -1556.797120 Eh
Sum of electronic and thermal Free Energies -1556.882440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8414 -5.1136 1.0655 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6297 -211.7890 -176.4837 3.6760 0.6625 2.8369

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