GENERAL INFO

Title: 000277051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174316
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: -1006.55572080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2044 -5.4543 -1.1267 6.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8503 -104.7683 -122.6824 -11.9052 10.8689 -3.4456

JOB |

Energies

Energy Value Units
SCF Done: -1006.55574113 Eh
Zero-point correction 0.208079 Eh
Thermal correction to Energy 0.225522 Eh
Thermal correction to Enthalpy 0.226466 Eh
Thermal correction to Gibbs Free Energy 0.161105 Eh
Sum of electronic and zero-point Energies -1006.347662 Eh
Sum of electronic and thermal Energies -1006.330219 Eh
Sum of electronic and thermal Enthalpies -1006.329275 Eh
Sum of electronic and thermal Free Energies -1006.394636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3812 5.1050 1.9470 6.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3393 -102.5944 -122.3169 11.5941 -7.6741 -2.4520

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