GENERAL INFO

Title: 000293481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
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: -1417.52585992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3001 0.8234 0.4365 0.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9224 -86.2636 -88.8702 2.2936 0.8412 2.2132

JOB |

Energies

Energy Value Units
SCF Done: -1417.52586324 Eh
Zero-point correction 0.148679 Eh
Thermal correction to Energy 0.161534 Eh
Thermal correction to Enthalpy 0.162478 Eh
Thermal correction to Gibbs Free Energy 0.106050 Eh
Sum of electronic and zero-point Energies -1417.377185 Eh
Sum of electronic and thermal Energies -1417.364329 Eh
Sum of electronic and thermal Enthalpies -1417.363385 Eh
Sum of electronic and thermal Free Energies -1417.419813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2915 -0.9348 -0.0059 0.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8814 -84.9581 -90.1243 2.3345 0.0335 -0.1003

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