GENERAL INFO

Title: 000260947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N2O
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: -1565.84314709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3488 -0.3257 -1.2444 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2067 -115.7000 -111.3564 5.2944 18.4820 0.9772

JOB |

Energies

Energy Value Units
SCF Done: -1565.84311090 Eh
Zero-point correction 0.172094 Eh
Thermal correction to Energy 0.186468 Eh
Thermal correction to Enthalpy 0.187412 Eh
Thermal correction to Gibbs Free Energy 0.128416 Eh
Sum of electronic and zero-point Energies -1565.671017 Eh
Sum of electronic and thermal Energies -1565.656643 Eh
Sum of electronic and thermal Enthalpies -1565.655698 Eh
Sum of electronic and thermal Free Energies -1565.714695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5876 0.9772 -0.0015 1.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4700 -102.7778 -115.9011 20.1655 -0.0088 -0.0306

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