GENERAL INFO

Title: 000299811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187795
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: -1010.01765729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8353 -6.0221 0.6964 6.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0744 -121.0986 -137.6433 6.5054 -1.3547 -3.6324

JOB |

Energies

Energy Value Units
SCF Done: -1010.01763512 Eh
Zero-point correction 0.261227 Eh
Thermal correction to Energy 0.279924 Eh
Thermal correction to Enthalpy 0.280868 Eh
Thermal correction to Gibbs Free Energy 0.210735 Eh
Sum of electronic and zero-point Energies -1009.756408 Eh
Sum of electronic and thermal Energies -1009.737711 Eh
Sum of electronic and thermal Enthalpies -1009.736767 Eh
Sum of electronic and thermal Free Energies -1009.806900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7803 -5.7038 -2.1003 6.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7200 -123.8768 -135.0171 -5.2335 -3.0116 7.0080

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