GENERAL INFO

Title: 000227602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl2N
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: -1398.64162144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9223 -0.0754 0.0003 1.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3349 -92.6769 -97.7334 5.8628 0.0017 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1398.64157788 Eh
Zero-point correction 0.167658 Eh
Thermal correction to Energy 0.180734 Eh
Thermal correction to Enthalpy 0.181679 Eh
Thermal correction to Gibbs Free Energy 0.127391 Eh
Sum of electronic and zero-point Energies -1398.473920 Eh
Sum of electronic and thermal Energies -1398.460844 Eh
Sum of electronic and thermal Enthalpies -1398.459899 Eh
Sum of electronic and thermal Free Energies -1398.514186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8737 0.4343 0.0001 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1319 -90.3082 -97.7313 -6.1028 -0.0018 0.0006

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