GENERAL INFO

Title: 000266913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O5
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: -1141.64553920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 7.4279 -0.0839 7.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8842 -132.5240 -143.5329 0.0151 0.8136 -0.0712

JOB |

Energies

Energy Value Units
SCF Done: -1141.64554287 Eh
Zero-point correction 0.301435 Eh
Thermal correction to Energy 0.322825 Eh
Thermal correction to Enthalpy 0.323769 Eh
Thermal correction to Gibbs Free Energy 0.247411 Eh
Sum of electronic and zero-point Energies -1141.344108 Eh
Sum of electronic and thermal Energies -1141.322718 Eh
Sum of electronic and thermal Enthalpies -1141.321774 Eh
Sum of electronic and thermal Free Energies -1141.398132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -7.4284 0.0019 7.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8690 -134.0297 -143.5482 -0.0040 0.2303 0.0210

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