GENERAL INFO

Title: 000142431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 N 2 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: -1488.75776951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9054 -0.8187 0.0006 7.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9347 -92.4083 -95.9257 7.4663 -0.0026 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1488.75774817 Eh
Zero-point correction 0.152406 Eh
Thermal correction to Energy 0.165525 Eh
Thermal correction to Enthalpy 0.166469 Eh
Thermal correction to Gibbs Free Energy 0.112163 Eh
Sum of electronic and zero-point Energies -1488.605342 Eh
Sum of electronic and thermal Energies -1488.592223 Eh
Sum of electronic and thermal Enthalpies -1488.591279 Eh
Sum of electronic and thermal Free Energies -1488.645585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9784 5.2374 -0.0006 7.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1123 -87.6335 -95.9264 0.3701 0.0081 0.0070

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