GENERAL INFO

Title: 000248357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O3
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: -1492.66086847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1056 4.0531 -0.3840 5.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0230 -98.0875 -94.2748 -0.1624 4.1168 -0.6253

JOB |

Energies

Energy Value Units
SCF Done: -1492.66090280 Eh
Zero-point correction 0.152359 Eh
Thermal correction to Energy 0.166209 Eh
Thermal correction to Enthalpy 0.167154 Eh
Thermal correction to Gibbs Free Energy 0.108692 Eh
Sum of electronic and zero-point Energies -1492.508544 Eh
Sum of electronic and thermal Energies -1492.494693 Eh
Sum of electronic and thermal Enthalpies -1492.493749 Eh
Sum of electronic and thermal Free Energies -1492.552211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7445 -3.2609 0.5381 5.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7473 -96.0781 -94.1583 -3.2453 -3.3111 0.4728

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