GENERAL INFO

Title: 000294224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2N2O
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: -1451.73119642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4005 -0.5923 -0.2198 5.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1939 -91.1103 -97.0029 1.1407 -0.1301 -0.1886

JOB |

Energies

Energy Value Units
SCF Done: -1451.73119646 Eh
Zero-point correction 0.156689 Eh
Thermal correction to Energy 0.169444 Eh
Thermal correction to Enthalpy 0.170388 Eh
Thermal correction to Gibbs Free Energy 0.115587 Eh
Sum of electronic and zero-point Energies -1451.574508 Eh
Sum of electronic and thermal Energies -1451.561752 Eh
Sum of electronic and thermal Enthalpies -1451.560808 Eh
Sum of electronic and thermal Free Energies -1451.615610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3965 0.6651 -0.0033 5.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7804 -91.1994 -97.0065 1.0020 -0.0044 0.0092

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