GENERAL INFO

Title: 000015292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12556
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: -1265.06342069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1485 -3.8662 -0.0002 4.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8807 -64.6404 -74.4037 7.9115 0.0012 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1265.06347067 Eh
Zero-point correction 0.110076 Eh
Thermal correction to Energy 0.120019 Eh
Thermal correction to Enthalpy 0.120963 Eh
Thermal correction to Gibbs Free Energy 0.074365 Eh
Sum of electronic and zero-point Energies -1264.953395 Eh
Sum of electronic and thermal Energies -1264.943452 Eh
Sum of electronic and thermal Enthalpies -1264.942508 Eh
Sum of electronic and thermal Free Energies -1264.989106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3776 4.0156 -0.0002 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3882 -59.8727 -74.4047 5.7001 -0.0012 -0.0003

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