GENERAL INFO

Title: 000008621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8577
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: -1304.32080254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4023 -2.7693 -0.0247 3.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7220 -64.2108 -80.5401 -0.0081 0.1390 -0.0713

JOB |

Energies

Energy Value Units
SCF Done: -1304.32079540 Eh
Zero-point correction 0.137683 Eh
Thermal correction to Energy 0.149301 Eh
Thermal correction to Enthalpy 0.150245 Eh
Thermal correction to Gibbs Free Energy 0.099882 Eh
Sum of electronic and zero-point Energies -1304.183112 Eh
Sum of electronic and thermal Energies -1304.171494 Eh
Sum of electronic and thermal Enthalpies -1304.170550 Eh
Sum of electronic and thermal Free Energies -1304.220914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3469 2.7969 0.0003 3.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6938 -62.9530 -80.5368 0.0943 -0.0023 -0.0042

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