GENERAL INFO

Title: 000271426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O4
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: -1027.24377976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5377 -1.1845 1.8904 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8482 -132.3059 -126.3861 -14.8918 -8.8936 12.5779

JOB |

Energies

Energy Value Units
SCF Done: -1027.24375173 Eh
Zero-point correction 0.271659 Eh
Thermal correction to Energy 0.290831 Eh
Thermal correction to Enthalpy 0.291775 Eh
Thermal correction to Gibbs Free Energy 0.221872 Eh
Sum of electronic and zero-point Energies -1026.972092 Eh
Sum of electronic and thermal Energies -1026.952921 Eh
Sum of electronic and thermal Enthalpies -1026.951977 Eh
Sum of electronic and thermal Free Energies -1027.021880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4688 -2.2483 -0.3582 2.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1168 -136.8904 -120.7392 0.6586 -18.3066 -10.3112

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