GENERAL INFO

Title: 000281197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176055
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: -1256.76797817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -0.0047 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3808 -121.5600 -164.6149 2.7333 -0.0006 0.0238

JOB |

Energies

Energy Value Units
SCF Done: -1256.76796597 Eh
Zero-point correction 0.327942 Eh
Thermal correction to Energy 0.351870 Eh
Thermal correction to Enthalpy 0.352814 Eh
Thermal correction to Gibbs Free Energy 0.271374 Eh
Sum of electronic and zero-point Energies -1256.440024 Eh
Sum of electronic and thermal Energies -1256.416096 Eh
Sum of electronic and thermal Enthalpies -1256.415152 Eh
Sum of electronic and thermal Free Energies -1256.496592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 -0.0047 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3403 -121.6015 -164.6138 2.9769 -0.0002 -0.0002

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