GENERAL INFO

Title: 000184567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 N 2 O 4
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: -1023.48434240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6837 3.0827 0.1959 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3537 -106.9542 -128.1710 19.1937 -0.1789 0.3655

JOB |

Energies

Energy Value Units
SCF Done: -1023.48434111 Eh
Zero-point correction 0.205538 Eh
Thermal correction to Energy 0.221513 Eh
Thermal correction to Enthalpy 0.222457 Eh
Thermal correction to Gibbs Free Energy 0.161129 Eh
Sum of electronic and zero-point Energies -1023.278804 Eh
Sum of electronic and thermal Energies -1023.262828 Eh
Sum of electronic and thermal Enthalpies -1023.261884 Eh
Sum of electronic and thermal Free Energies -1023.323212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6855 3.0812 -0.2039 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2530 -106.7275 -128.1663 -19.3597 -0.1790 -0.4805

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