GENERAL INFO

Title: 000289763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2O3
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: -1530.73371974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8016 -2.1543 0.8445 2.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2899 -105.2475 -101.1115 2.1110 1.6721 -2.1828

JOB |

Energies

Energy Value Units
SCF Done: -1530.73371963 Eh
Zero-point correction 0.157684 Eh
Thermal correction to Energy 0.172403 Eh
Thermal correction to Enthalpy 0.173347 Eh
Thermal correction to Gibbs Free Energy 0.112264 Eh
Sum of electronic and zero-point Energies -1530.576035 Eh
Sum of electronic and thermal Energies -1530.561317 Eh
Sum of electronic and thermal Enthalpies -1530.560373 Eh
Sum of electronic and thermal Free Energies -1530.621455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7945 -2.1669 0.8269 2.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3280 -105.0645 -101.0731 0.8501 2.2418 -2.3498

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