GENERAL INFO

Title: 000011495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 3
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: -1453.40045429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5090 -3.6036 -0.0815 5.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8796 -88.7503 -89.4464 -5.7184 0.0123 0.1290

JOB |

Energies

Energy Value Units
SCF Done: -1453.40047146 Eh
Zero-point correction 0.124218 Eh
Thermal correction to Energy 0.136722 Eh
Thermal correction to Enthalpy 0.137667 Eh
Thermal correction to Gibbs Free Energy 0.082831 Eh
Sum of electronic and zero-point Energies -1453.276254 Eh
Sum of electronic and thermal Energies -1453.263749 Eh
Sum of electronic and thermal Enthalpies -1453.262805 Eh
Sum of electronic and thermal Free Energies -1453.317640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6132 -3.4999 -0.0009 5.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5453 -88.5914 -89.4442 -7.8484 -0.0132 0.0022

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