GENERAL INFO

Title: 000251702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO4
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: -1009.99534564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9773 0.2308 0.0758 1.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6186 -122.4789 -131.4737 -7.0797 0.7047 1.4496

JOB |

Energies

Energy Value Units
SCF Done: -1009.99532051 Eh
Zero-point correction 0.261412 Eh
Thermal correction to Energy 0.279152 Eh
Thermal correction to Enthalpy 0.280096 Eh
Thermal correction to Gibbs Free Energy 0.213932 Eh
Sum of electronic and zero-point Energies -1009.733908 Eh
Sum of electronic and thermal Energies -1009.716169 Eh
Sum of electronic and thermal Enthalpies -1009.715224 Eh
Sum of electronic and thermal Free Energies -1009.781389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9826 -0.2083 -0.0735 1.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1700 -122.9080 -131.2402 6.8157 -0.6494 1.8918

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