GENERAL INFO

Title: 000070757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46812
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: -1265.06375595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3149 3.5511 0.0000 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4553 -61.0607 -74.4294 0.7277 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1265.06375629 Eh
Zero-point correction 0.110221 Eh
Thermal correction to Energy 0.120120 Eh
Thermal correction to Enthalpy 0.121064 Eh
Thermal correction to Gibbs Free Energy 0.074503 Eh
Sum of electronic and zero-point Energies -1264.953535 Eh
Sum of electronic and thermal Energies -1264.943636 Eh
Sum of electronic and thermal Enthalpies -1264.942692 Eh
Sum of electronic and thermal Free Energies -1264.989253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3168 3.5504 0.0000 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4505 -59.1160 -74.4294 -0.3505 -0.0001 -0.0002

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