GENERAL INFO

Title: 000031186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20374
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: -1023.49179374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3474 -4.1292 0.0002 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0570 -110.0312 -126.2787 2.6063 -0.0014 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1023.49179395 Eh
Zero-point correction 0.205673 Eh
Thermal correction to Energy 0.221641 Eh
Thermal correction to Enthalpy 0.222585 Eh
Thermal correction to Gibbs Free Energy 0.160978 Eh
Sum of electronic and zero-point Energies -1023.286121 Eh
Sum of electronic and thermal Energies -1023.270153 Eh
Sum of electronic and thermal Enthalpies -1023.269209 Eh
Sum of electronic and thermal Free Energies -1023.330816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3292 4.1307 0.0002 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0265 -109.7099 -126.2787 2.8750 0.0013 -0.0003

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