GENERAL INFO

Title: 000184571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112584
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: -1023.49076836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7189 0.1097 -0.0001 0.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8068 -104.2799 -126.3087 19.0584 -0.0030 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1023.49076525 Eh
Zero-point correction 0.205885 Eh
Thermal correction to Energy 0.221830 Eh
Thermal correction to Enthalpy 0.222775 Eh
Thermal correction to Gibbs Free Energy 0.160609 Eh
Sum of electronic and zero-point Energies -1023.284880 Eh
Sum of electronic and thermal Energies -1023.268935 Eh
Sum of electronic and thermal Enthalpies -1023.267991 Eh
Sum of electronic and thermal Free Energies -1023.330156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7185 0.1120 0.0000 0.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7038 -104.4004 -126.3087 -19.2683 0.0050 -0.0077

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