GENERAL INFO

Title: 000246391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO5
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: -1006.66841887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1726 -0.1859 0.1133 7.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2007 -117.8957 -122.1614 11.0569 0.4106 -0.3429

JOB |

Energies

Energy Value Units
SCF Done: -1006.66840681 Eh
Zero-point correction 0.209290 Eh
Thermal correction to Energy 0.225291 Eh
Thermal correction to Enthalpy 0.226235 Eh
Thermal correction to Gibbs Free Energy 0.165214 Eh
Sum of electronic and zero-point Energies -1006.459117 Eh
Sum of electronic and thermal Energies -1006.443116 Eh
Sum of electronic and thermal Enthalpies -1006.442172 Eh
Sum of electronic and thermal Free Energies -1006.503193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1740 -0.1665 -0.0328 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5219 -117.9525 -122.0516 -10.9188 -0.5596 0.8560

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