GENERAL INFO

Title: 000220931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO3
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: -1242.02535643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7020 1.5984 -0.5447 4.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7171 -111.4050 -112.6552 1.0073 0.0617 -0.1537

JOB |

Energies

Energy Value Units
SCF Done: -1242.02532529 Eh
Zero-point correction 0.224452 Eh
Thermal correction to Energy 0.241510 Eh
Thermal correction to Enthalpy 0.242454 Eh
Thermal correction to Gibbs Free Energy 0.177499 Eh
Sum of electronic and zero-point Energies -1241.800873 Eh
Sum of electronic and thermal Energies -1241.783816 Eh
Sum of electronic and thermal Enthalpies -1241.782872 Eh
Sum of electronic and thermal Free Energies -1241.847826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8149 -1.4018 0.1973 4.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2364 -111.2982 -112.6777 -2.8410 -0.2027 0.3551

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