GENERAL INFO

Title: 000112998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87801
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: -1488.76617817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4750 4.8610 0.0191 5.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4615 -102.7366 -95.8150 -13.3317 -0.0401 -0.0613

JOB |

Energies

Energy Value Units
SCF Done: -1488.76616941 Eh
Zero-point correction 0.152996 Eh
Thermal correction to Energy 0.166655 Eh
Thermal correction to Enthalpy 0.167599 Eh
Thermal correction to Gibbs Free Energy 0.111406 Eh
Sum of electronic and zero-point Energies -1488.613173 Eh
Sum of electronic and thermal Energies -1488.599515 Eh
Sum of electronic and thermal Enthalpies -1488.598571 Eh
Sum of electronic and thermal Free Energies -1488.654764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1508 -5.0124 -0.0168 5.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3563 -102.4395 -95.8154 15.5688 0.0369 -0.0372

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