GENERAL INFO

Title: 000096131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64557
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: -1488.73459016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0599 0.0100 0.0091 7.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7620 -99.0265 -93.0850 -0.0163 0.0093 -0.2875

JOB |

Energies

Energy Value Units
SCF Done: -1488.73457985 Eh
Zero-point correction 0.152044 Eh
Thermal correction to Energy 0.166005 Eh
Thermal correction to Enthalpy 0.166949 Eh
Thermal correction to Gibbs Free Energy 0.110648 Eh
Sum of electronic and zero-point Energies -1488.582535 Eh
Sum of electronic and thermal Energies -1488.568575 Eh
Sum of electronic and thermal Enthalpies -1488.567630 Eh
Sum of electronic and thermal Free Energies -1488.623932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0597 -0.0013 0.0045 7.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0609 -98.4624 -93.6487 0.0023 0.0239 -1.7637

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