GENERAL INFO

Title: 000237250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO5
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: -930.431936575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0120 -2.7205 3.7331 8.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8555 -97.1727 -108.1257 -5.1125 6.5146 2.4853

JOB |

Energies

Energy Value Units
SCF Done: -930.431908444 Eh
Zero-point correction 0.196080 Eh
Thermal correction to Energy 0.211980 Eh
Thermal correction to Enthalpy 0.212924 Eh
Thermal correction to Gibbs Free Energy 0.149786 Eh
Sum of electronic and zero-point Energies -930.235829 Eh
Sum of electronic and thermal Energies -930.219929 Eh
Sum of electronic and thermal Enthalpies -930.218984 Eh
Sum of electronic and thermal Free Energies -930.282122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5648 -1.1475 3.4584 8.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9345 -96.1174 -107.6733 1.0405 6.1275 1.0489

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