GENERAL INFO

Title: 000188723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 O 1
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: -1304.31425519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5415 -2.0353 0.5371 2.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1633 -76.9015 -80.7271 12.1506 -2.1065 -1.4227

JOB |

Energies

Energy Value Units
SCF Done: -1304.31424580 Eh
Zero-point correction 0.138632 Eh
Thermal correction to Energy 0.149770 Eh
Thermal correction to Enthalpy 0.150714 Eh
Thermal correction to Gibbs Free Energy 0.101154 Eh
Sum of electronic and zero-point Energies -1304.175613 Eh
Sum of electronic and thermal Energies -1304.164476 Eh
Sum of electronic and thermal Enthalpies -1304.163531 Eh
Sum of electronic and thermal Free Energies -1304.213092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3675 -2.5310 0.5155 2.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6988 -64.4300 -80.7296 9.2288 -1.1414 -2.3053

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