GENERAL INFO

Title: 000017160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1340.19178967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6121 2.1438 -0.0001 5.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3058 -75.9749 -79.6785 8.4012 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1340.19179639 Eh
Zero-point correction 0.114740 Eh
Thermal correction to Energy 0.125574 Eh
Thermal correction to Enthalpy 0.126518 Eh
Thermal correction to Gibbs Free Energy 0.077584 Eh
Sum of electronic and zero-point Energies -1340.077056 Eh
Sum of electronic and thermal Energies -1340.066222 Eh
Sum of electronic and thermal Enthalpies -1340.065278 Eh
Sum of electronic and thermal Free Energies -1340.114213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5478 2.2768 0.0001 5.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3622 -76.1121 -79.6787 -8.9480 -0.0004 0.0000

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