GENERAL INFO

Title: 000228226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O
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: -1342.32410376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2603 2.6473 -0.9665 3.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1628 -80.5018 -87.0440 4.5063 -1.6385 -2.5533

JOB |

Energies

Energy Value Units
SCF Done: -1342.32409494 Eh
Zero-point correction 0.142675 Eh
Thermal correction to Energy 0.153938 Eh
Thermal correction to Enthalpy 0.154883 Eh
Thermal correction to Gibbs Free Energy 0.103957 Eh
Sum of electronic and zero-point Energies -1342.181419 Eh
Sum of electronic and thermal Energies -1342.170157 Eh
Sum of electronic and thermal Enthalpies -1342.169212 Eh
Sum of electronic and thermal Free Energies -1342.220138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2798 -2.8028 -0.0005 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2183 -78.3060 -87.9296 -6.5359 -0.0004 0.0013

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