GENERAL INFO

Title: 000097622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 O 4
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: -1046.82523545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2928 -8.6933 -0.0017 8.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8994 -132.1322 -133.1961 16.5868 -0.0063 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -1046.82523420 Eh
Zero-point correction 0.246301 Eh
Thermal correction to Energy 0.262951 Eh
Thermal correction to Enthalpy 0.263896 Eh
Thermal correction to Gibbs Free Energy 0.202007 Eh
Sum of electronic and zero-point Energies -1046.578933 Eh
Sum of electronic and thermal Energies -1046.562283 Eh
Sum of electronic and thermal Enthalpies -1046.561339 Eh
Sum of electronic and thermal Free Energies -1046.623227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2366 8.7015 0.0017 8.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4796 -133.7058 -133.1960 -15.7583 0.0063 0.0153

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