GENERAL INFO

Title: 000241786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO2
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: -743.120739147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6830 1.5202 0.1725 1.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6735 -105.4593 -101.2274 -20.2741 -11.1864 -0.6218

JOB |

Energies

Energy Value Units
SCF Done: -743.120732663 Eh
Zero-point correction 0.191966 Eh
Thermal correction to Energy 0.204640 Eh
Thermal correction to Enthalpy 0.205585 Eh
Thermal correction to Gibbs Free Energy 0.151192 Eh
Sum of electronic and zero-point Energies -742.928766 Eh
Sum of electronic and thermal Energies -742.916092 Eh
Sum of electronic and thermal Enthalpies -742.915148 Eh
Sum of electronic and thermal Free Energies -742.969541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7208 -1.4522 0.4242 1.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1921 -104.6089 -101.6714 23.4291 1.2561 0.4578

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