GENERAL INFO

Title: 000181504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 N 1 O 2
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: -1509.68681837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2409 -2.0820 -0.5670 3.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7205 -92.8298 -118.0685 8.0342 2.3254 -0.0522

JOB |

Energies

Energy Value Units
SCF Done: -1509.68689160 Eh
Zero-point correction 0.149249 Eh
Thermal correction to Energy 0.162603 Eh
Thermal correction to Enthalpy 0.163547 Eh
Thermal correction to Gibbs Free Energy 0.107137 Eh
Sum of electronic and zero-point Energies -1509.537642 Eh
Sum of electronic and thermal Energies -1509.524289 Eh
Sum of electronic and thermal Enthalpies -1509.523344 Eh
Sum of electronic and thermal Free Energies -1509.579755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5172 1.7437 0.5453 3.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8599 -95.5193 -111.7126 9.3513 0.1227 11.3182

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