GENERAL INFO

Title: 000243251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147859
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: -743.142580116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9839 -0.2966 -0.0097 1.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4082 -100.1477 -101.9739 4.5113 0.4997 -8.8809

JOB |

Energies

Energy Value Units
SCF Done: -743.142580131 Eh
Zero-point correction 0.191531 Eh
Thermal correction to Energy 0.204276 Eh
Thermal correction to Enthalpy 0.205221 Eh
Thermal correction to Gibbs Free Energy 0.151602 Eh
Sum of electronic and zero-point Energies -742.951050 Eh
Sum of electronic and thermal Energies -742.938304 Eh
Sum of electronic and thermal Enthalpies -742.937359 Eh
Sum of electronic and thermal Free Energies -742.990978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9840 -0.2962 0.0096 1.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4607 -100.2021 -101.9247 -4.4958 0.5105 8.8816

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