GENERAL INFO

Title: 000234111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N
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: -1436.68213526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 2.6294 0.0997 2.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2688 -88.2237 -104.4991 0.3151 -2.6949 0.6561

JOB |

Energies

Energy Value Units
SCF Done: -1436.68214282 Eh
Zero-point correction 0.175458 Eh
Thermal correction to Energy 0.188435 Eh
Thermal correction to Enthalpy 0.189379 Eh
Thermal correction to Gibbs Free Energy 0.134115 Eh
Sum of electronic and zero-point Energies -1436.506685 Eh
Sum of electronic and thermal Energies -1436.493708 Eh
Sum of electronic and thermal Enthalpies -1436.492763 Eh
Sum of electronic and thermal Free Energies -1436.548028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 2.6313 0.0009 2.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2558 -87.3072 -104.5394 -0.0207 -2.7579 -0.0403

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