GENERAL INFO

Title: 000147878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -947.428888331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9842 0.7661 0.0054 8.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9974 -106.6199 -114.4839 -0.1273 0.0260 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -947.428892402 Eh
Zero-point correction 0.193116 Eh
Thermal correction to Energy 0.208325 Eh
Thermal correction to Enthalpy 0.209269 Eh
Thermal correction to Gibbs Free Energy 0.150013 Eh
Sum of electronic and zero-point Energies -947.235776 Eh
Sum of electronic and thermal Energies -947.220567 Eh
Sum of electronic and thermal Enthalpies -947.219623 Eh
Sum of electronic and thermal Free Energies -947.278879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9785 0.8228 0.0054 8.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7257 -106.6376 -114.4840 0.1552 0.0268 0.0040

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