GENERAL INFO

Title: 000253680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O5
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: -1139.28124288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9881 -1.9500 -0.6561 3.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2019 -122.0452 -140.6055 -9.5741 -2.8868 6.1338

JOB |

Energies

Energy Value Units
SCF Done: -1139.28119638 Eh
Zero-point correction 0.260814 Eh
Thermal correction to Energy 0.279803 Eh
Thermal correction to Enthalpy 0.280747 Eh
Thermal correction to Gibbs Free Energy 0.211600 Eh
Sum of electronic and zero-point Energies -1139.020383 Eh
Sum of electronic and thermal Energies -1139.001393 Eh
Sum of electronic and thermal Enthalpies -1139.000449 Eh
Sum of electronic and thermal Free Energies -1139.069596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9928 2.0515 -0.0112 3.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1723 -120.1045 -142.4551 9.8767 -0.4022 0.0836

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