GENERAL INFO

Title: 000231613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139928
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: -743.123538018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4568 -1.6881 3.8549 4.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9076 -93.8971 -104.2683 0.7096 -2.9602 7.6242

JOB |

Energies

Energy Value Units
SCF Done: -743.123567648 Eh
Zero-point correction 0.189632 Eh
Thermal correction to Energy 0.203698 Eh
Thermal correction to Enthalpy 0.204642 Eh
Thermal correction to Gibbs Free Energy 0.147026 Eh
Sum of electronic and zero-point Energies -742.933935 Eh
Sum of electronic and thermal Energies -742.919870 Eh
Sum of electronic and thermal Enthalpies -742.918926 Eh
Sum of electronic and thermal Free Energies -742.976542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7349 2.0694 -3.6187 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5448 -95.4332 -102.2544 -3.4862 4.0664 8.3097

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