GENERAL INFO

Title: 000066674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 1 O 3
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: -1280.06412774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6998 -2.1413 -0.9800 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7594 -119.5207 -118.0094 -1.7469 7.8751 3.6164

JOB |

Energies

Energy Value Units
SCF Done: -1280.06413628 Eh
Zero-point correction 0.230294 Eh
Thermal correction to Energy 0.247325 Eh
Thermal correction to Enthalpy 0.248269 Eh
Thermal correction to Gibbs Free Energy 0.184155 Eh
Sum of electronic and zero-point Energies -1279.833842 Eh
Sum of electronic and thermal Energies -1279.816812 Eh
Sum of electronic and thermal Enthalpies -1279.815868 Eh
Sum of electronic and thermal Free Energies -1279.879981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7850 -2.1232 -0.8596 2.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4672 -118.1568 -118.5337 -1.7816 7.9814 3.4614

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