GENERAL INFO

Title: 000041534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27339
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: -1023.45983226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8611 -0.0015 -0.0002 8.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7337 -101.7051 -136.3459 -0.0066 -0.0007 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1023.45983226 Eh
Zero-point correction 0.204148 Eh
Thermal correction to Energy 0.218981 Eh
Thermal correction to Enthalpy 0.219925 Eh
Thermal correction to Gibbs Free Energy 0.161881 Eh
Sum of electronic and zero-point Energies -1023.255685 Eh
Sum of electronic and thermal Energies -1023.240851 Eh
Sum of electronic and thermal Enthalpies -1023.239907 Eh
Sum of electronic and thermal Free Energies -1023.297951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8611 0.0012 -0.0002 8.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6730 -101.7051 -136.3459 -0.0048 0.0003 0.0030

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