GENERAL INFO

Title: 000037829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 2 N 1 O 1
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: -1360.73306772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5289 4.0838 -0.9480 5.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5301 -84.3981 -86.9897 -4.4598 -1.8752 2.9313

JOB |

Energies

Energy Value Units
SCF Done: -1360.73302829 Eh
Zero-point correction 0.174609 Eh
Thermal correction to Energy 0.188732 Eh
Thermal correction to Enthalpy 0.189676 Eh
Thermal correction to Gibbs Free Energy 0.130600 Eh
Sum of electronic and zero-point Energies -1360.558420 Eh
Sum of electronic and thermal Energies -1360.544297 Eh
Sum of electronic and thermal Enthalpies -1360.543353 Eh
Sum of electronic and thermal Free Energies -1360.602429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0891 3.5317 0.9152 5.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8538 -83.5137 -86.7482 1.7149 -1.5077 -3.8399

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