GENERAL INFO

Title: 000251597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154889
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: -1492.65506667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8835 -0.1566 1.5920 1.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1350 -90.0606 -96.8820 -7.0914 1.3863 3.8992

JOB |

Energies

Energy Value Units
SCF Done: -1492.65505372 Eh
Zero-point correction 0.150926 Eh
Thermal correction to Energy 0.165242 Eh
Thermal correction to Enthalpy 0.166186 Eh
Thermal correction to Gibbs Free Energy 0.107675 Eh
Sum of electronic and zero-point Energies -1492.504128 Eh
Sum of electronic and thermal Energies -1492.489811 Eh
Sum of electronic and thermal Enthalpies -1492.488867 Eh
Sum of electronic and thermal Free Energies -1492.547379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8747 0.0777 -1.6025 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0819 -90.0337 -97.2545 7.5470 -2.0892 3.8139

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