GENERAL INFO

Title: 000015629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1068.67371334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9548 3.6241 0.5845 6.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1907 -83.9133 -91.6713 -4.9366 -3.1102 2.0861

JOB |

Energies

Energy Value Units
SCF Done: -1068.67371409 Eh
Zero-point correction 0.189844 Eh
Thermal correction to Energy 0.204266 Eh
Thermal correction to Enthalpy 0.205211 Eh
Thermal correction to Gibbs Free Energy 0.147163 Eh
Sum of electronic and zero-point Energies -1068.483870 Eh
Sum of electronic and thermal Energies -1068.469448 Eh
Sum of electronic and thermal Enthalpies -1068.468504 Eh
Sum of electronic and thermal Free Energies -1068.526551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0466 3.5330 0.2762 6.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8331 -84.0681 -92.0453 -6.1006 -2.5272 1.3849

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