GENERAL INFO

Title: 000135718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68740
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: -1023.48271698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5654 -5.8178 -0.0018 8.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0573 -126.0230 -126.3938 0.7869 -0.0032 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -1023.48273801 Eh
Zero-point correction 0.205468 Eh
Thermal correction to Energy 0.220617 Eh
Thermal correction to Enthalpy 0.221561 Eh
Thermal correction to Gibbs Free Energy 0.162184 Eh
Sum of electronic and zero-point Energies -1023.277270 Eh
Sum of electronic and thermal Energies -1023.262121 Eh
Sum of electronic and thermal Enthalpies -1023.261177 Eh
Sum of electronic and thermal Free Energies -1023.320554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8787 -5.5008 0.0018 8.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0953 -125.3361 -126.3950 -1.9383 -0.0032 0.0067

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