GENERAL INFO

Title: 000230111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141088
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: -1139.17591829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2591 -3.6719 0.0007 7.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1896 -130.2070 -139.8197 11.5814 -0.0039 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1139.17591747 Eh
Zero-point correction 0.258688 Eh
Thermal correction to Energy 0.278810 Eh
Thermal correction to Enthalpy 0.279754 Eh
Thermal correction to Gibbs Free Energy 0.207606 Eh
Sum of electronic and zero-point Energies -1138.917229 Eh
Sum of electronic and thermal Energies -1138.897107 Eh
Sum of electronic and thermal Enthalpies -1138.896163 Eh
Sum of electronic and thermal Free Energies -1138.968311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2560 3.6772 -0.0007 7.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3391 -130.0243 -139.8197 -11.7994 0.0039 -0.0014

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