GENERAL INFO

Title: 000257918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl2N2
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: -1531.17892431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2420 4.2564 -0.7251 4.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8631 -109.7834 -105.0023 -5.2124 -7.9724 0.6407

JOB |

Energies

Energy Value Units
SCF Done: -1531.17889338 Eh
Zero-point correction 0.218315 Eh
Thermal correction to Energy 0.234334 Eh
Thermal correction to Enthalpy 0.235278 Eh
Thermal correction to Gibbs Free Energy 0.171749 Eh
Sum of electronic and zero-point Energies -1530.960578 Eh
Sum of electronic and thermal Energies -1530.944560 Eh
Sum of electronic and thermal Enthalpies -1530.943616 Eh
Sum of electronic and thermal Free Energies -1531.007144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 4.1774 1.1163 4.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7416 -107.9783 -104.9454 3.2388 -6.9001 -1.4721

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