GENERAL INFO

Title: 000278785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O4
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: -1065.16324556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4323 3.5366 -0.9850 4.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7483 -138.0735 -132.5536 1.4371 0.9821 -3.7532

JOB |

Energies

Energy Value Units
SCF Done: -1065.16324233 Eh
Zero-point correction 0.276071 Eh
Thermal correction to Energy 0.294960 Eh
Thermal correction to Enthalpy 0.295904 Eh
Thermal correction to Gibbs Free Energy 0.226931 Eh
Sum of electronic and zero-point Energies -1064.887172 Eh
Sum of electronic and thermal Energies -1064.868283 Eh
Sum of electronic and thermal Enthalpies -1064.867338 Eh
Sum of electronic and thermal Free Energies -1064.936311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3633 -3.7153 -0.0583 4.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2330 -135.0375 -134.9931 -1.7095 -1.5705 -4.7042

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