GENERAL INFO

Title: 000149088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84322
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: -1023.48841629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9814 -2.7613 -0.0011 9.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5124 -133.4554 -126.3376 0.0867 -0.0022 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1023.48840394 Eh
Zero-point correction 0.205559 Eh
Thermal correction to Energy 0.221567 Eh
Thermal correction to Enthalpy 0.222511 Eh
Thermal correction to Gibbs Free Energy 0.160862 Eh
Sum of electronic and zero-point Energies -1023.282845 Eh
Sum of electronic and thermal Energies -1023.266837 Eh
Sum of electronic and thermal Enthalpies -1023.265893 Eh
Sum of electronic and thermal Free Energies -1023.327542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9285 -2.9274 0.0011 9.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8580 -133.3237 -126.3374 -0.5530 -0.0020 0.0004

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