GENERAL INFO

Title: 000039184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26447
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: -1023.50643933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0005 0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7080 -105.2443 -126.2420 15.0404 -0.0021 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1023.50643895 Eh
Zero-point correction 0.206167 Eh
Thermal correction to Energy 0.220193 Eh
Thermal correction to Enthalpy 0.221137 Eh
Thermal correction to Gibbs Free Energy 0.165213 Eh
Sum of electronic and zero-point Energies -1023.300272 Eh
Sum of electronic and thermal Energies -1023.286246 Eh
Sum of electronic and thermal Enthalpies -1023.285302 Eh
Sum of electronic and thermal Free Energies -1023.341226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0005 0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7501 -105.2022 -126.2420 14.9358 0.0021 -0.0024

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