GENERAL INFO

Title: 000083521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1265.06651378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9279 -1.1741 -0.0001 3.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8932 -63.8755 -74.4767 -0.1330 -0.0008 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1265.06651760 Eh
Zero-point correction 0.110504 Eh
Thermal correction to Energy 0.120271 Eh
Thermal correction to Enthalpy 0.121215 Eh
Thermal correction to Gibbs Free Energy 0.074997 Eh
Sum of electronic and zero-point Energies -1264.956013 Eh
Sum of electronic and thermal Energies -1264.946247 Eh
Sum of electronic and thermal Enthalpies -1264.945303 Eh
Sum of electronic and thermal Free Energies -1264.991521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6512 1.7098 -0.0001 3.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0502 -63.5121 -74.4772 -1.4250 0.0001 0.0011

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