GENERAL INFO

Title: 000254021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157810
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: -743.148252561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8192 -6.9120 0.0055 7.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6342 -105.7572 -101.9131 -2.5963 0.0640 0.0139

JOB |

Energies

Energy Value Units
SCF Done: -743.148256466 Eh
Zero-point correction 0.192848 Eh
Thermal correction to Energy 0.205846 Eh
Thermal correction to Enthalpy 0.206790 Eh
Thermal correction to Gibbs Free Energy 0.153228 Eh
Sum of electronic and zero-point Energies -742.955408 Eh
Sum of electronic and thermal Energies -742.942411 Eh
Sum of electronic and thermal Enthalpies -742.941467 Eh
Sum of electronic and thermal Free Energies -742.995029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8789 -6.8787 0.0039 7.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1499 -105.5397 -101.9131 3.3447 0.0389 -0.0047

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