GENERAL INFO

Title: 000018822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13282
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: -947.429604430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1982 0.1060 0.0737 0.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8418 -122.1623 -111.2428 14.7313 4.6229 0.0385

JOB |

Energies

Energy Value Units
SCF Done: -947.429579921 Eh
Zero-point correction 0.192792 Eh
Thermal correction to Energy 0.208121 Eh
Thermal correction to Enthalpy 0.209065 Eh
Thermal correction to Gibbs Free Energy 0.148754 Eh
Sum of electronic and zero-point Energies -947.236788 Eh
Sum of electronic and thermal Energies -947.221459 Eh
Sum of electronic and thermal Enthalpies -947.220515 Eh
Sum of electronic and thermal Free Energies -947.280826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 0.1310 0.0398 0.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5243 -119.8159 -112.9364 14.2213 -3.2354 4.4200

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