GENERAL INFO

Title: 000039869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 O 2
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: -1144.86445310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7152 0.7674 -0.7518 2.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9570 -108.6130 -104.6839 2.8525 4.0751 -10.4381

JOB |

Energies

Energy Value Units
SCF Done: -1144.86444655 Eh
Zero-point correction 0.202228 Eh
Thermal correction to Energy 0.217229 Eh
Thermal correction to Enthalpy 0.218173 Eh
Thermal correction to Gibbs Free Energy 0.159359 Eh
Sum of electronic and zero-point Energies -1144.662219 Eh
Sum of electronic and thermal Energies -1144.647218 Eh
Sum of electronic and thermal Enthalpies -1144.646274 Eh
Sum of electronic and thermal Free Energies -1144.705087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7665 -0.8647 0.4776 2.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2994 -102.8811 -109.8789 -0.8667 -5.2889 -10.3150

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