GENERAL INFO

Title: 000277052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174310
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: -1006.56330464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7816 2.5832 -0.8475 9.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0891 -117.6471 -119.1975 3.1804 0.6861 -0.4229

JOB |

Energies

Energy Value Units
SCF Done: -1006.56328510 Eh
Zero-point correction 0.208780 Eh
Thermal correction to Energy 0.225974 Eh
Thermal correction to Enthalpy 0.226918 Eh
Thermal correction to Gibbs Free Energy 0.162198 Eh
Sum of electronic and zero-point Energies -1006.354505 Eh
Sum of electronic and thermal Energies -1006.337311 Eh
Sum of electronic and thermal Enthalpies -1006.336367 Eh
Sum of electronic and thermal Free Energies -1006.401087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1282 -1.0832 -0.0036 9.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1838 -119.2706 -119.1772 4.4671 -0.0248 0.0140

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