GENERAL INFO

Title: 000067135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 N 1 O 1
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: -1511.82282132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0312 -2.6184 0.2698 2.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8265 -95.3246 -105.8313 -5.1447 5.9576 -2.0695

JOB |

Energies

Energy Value Units
SCF Done: -1511.82285648 Eh
Zero-point correction 0.178684 Eh
Thermal correction to Energy 0.193061 Eh
Thermal correction to Enthalpy 0.194005 Eh
Thermal correction to Gibbs Free Energy 0.135252 Eh
Sum of electronic and zero-point Energies -1511.644172 Eh
Sum of electronic and thermal Energies -1511.629796 Eh
Sum of electronic and thermal Enthalpies -1511.628851 Eh
Sum of electronic and thermal Free Energies -1511.687605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0517 2.5515 -0.6459 2.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8608 -95.2019 -105.1573 3.9858 -6.6716 -3.4453

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