GENERAL INFO

Title: 000202606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2 O 5
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: -1099.86412365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0201 -0.7821 0.0455 8.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8550 -110.4334 -134.6964 23.4489 0.5103 -2.0110

JOB |

Energies

Energy Value Units
SCF Done: -1099.86412498 Eh
Zero-point correction 0.229129 Eh
Thermal correction to Energy 0.247957 Eh
Thermal correction to Enthalpy 0.248901 Eh
Thermal correction to Gibbs Free Energy 0.179202 Eh
Sum of electronic and zero-point Energies -1099.634996 Eh
Sum of electronic and thermal Energies -1099.616168 Eh
Sum of electronic and thermal Enthalpies -1099.615224 Eh
Sum of electronic and thermal Free Energies -1099.684923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0317 0.6489 -0.0792 8.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4155 -109.6796 -134.7367 -23.0465 -0.5017 -1.5692

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