GENERAL INFO

Title: 000288614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O6
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: -1177.28486984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5546 3.2733 0.4210 12.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0261 -149.0762 -133.9626 0.6489 0.7874 -6.8805

JOB |

Energies

Energy Value Units
SCF Done: -1177.28489029 Eh
Zero-point correction 0.275934 Eh
Thermal correction to Energy 0.298323 Eh
Thermal correction to Enthalpy 0.299267 Eh
Thermal correction to Gibbs Free Energy 0.218684 Eh
Sum of electronic and zero-point Energies -1177.008957 Eh
Sum of electronic and thermal Energies -1176.986568 Eh
Sum of electronic and thermal Enthalpies -1176.985623 Eh
Sum of electronic and thermal Free Energies -1177.066206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5377 -3.3193 -0.5599 12.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8191 -151.9677 -131.3528 0.5569 -0.1708 1.2405

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