GENERAL INFO

Title: 000017887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 2 O 2
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: -1264.11790249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.6456 -0.0234 2.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2223 -71.1036 -63.1996 0.0018 -0.0254 -0.0690

JOB |

Energies

Energy Value Units
SCF Done: -1264.11790250 Eh
Zero-point correction 0.102289 Eh
Thermal correction to Energy 0.112766 Eh
Thermal correction to Enthalpy 0.113710 Eh
Thermal correction to Gibbs Free Energy 0.062980 Eh
Sum of electronic and zero-point Energies -1264.015614 Eh
Sum of electronic and thermal Energies -1264.005137 Eh
Sum of electronic and thermal Enthalpies -1264.004193 Eh
Sum of electronic and thermal Free Energies -1264.054922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.6456 0.0146 2.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2223 -72.4476 -63.1988 -0.0002 -0.0241 0.0068

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