GENERAL INFO

Title: 000236290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl2NO2
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: -1432.25478206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0367 -1.5856 -0.0023 4.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7749 -82.8356 -89.6494 4.2852 0.2587 0.0876

JOB |

Energies

Energy Value Units
SCF Done: -1432.25477751 Eh
Zero-point correction 0.113712 Eh
Thermal correction to Energy 0.125561 Eh
Thermal correction to Enthalpy 0.126505 Eh
Thermal correction to Gibbs Free Energy 0.073542 Eh
Sum of electronic and zero-point Energies -1432.141066 Eh
Sum of electronic and thermal Energies -1432.129217 Eh
Sum of electronic and thermal Enthalpies -1432.128272 Eh
Sum of electronic and thermal Free Energies -1432.181236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9555 -1.7788 0.0013 4.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5835 -81.9308 -89.6491 2.0700 0.0121 0.0028

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