GENERAL INFO

Title: 000149161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 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: -1485.16838508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2684 0.0000 -0.0017 2.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1341 -102.5023 -89.9277 0.0002 0.0028 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1485.16838508 Eh
Zero-point correction 0.084846 Eh
Thermal correction to Energy 0.096289 Eh
Thermal correction to Enthalpy 0.097233 Eh
Thermal correction to Gibbs Free Energy 0.046030 Eh
Sum of electronic and zero-point Energies -1485.083539 Eh
Sum of electronic and thermal Energies -1485.072096 Eh
Sum of electronic and thermal Enthalpies -1485.071152 Eh
Sum of electronic and thermal Free Energies -1485.122355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2684 -0.0001 -0.0017 2.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6750 -102.5023 -89.9277 0.0002 0.0017 0.0003

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