GENERAL INFO

Title: 000015728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11220
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: -1265.04795909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9283 -0.9355 -1.9144 4.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1761 -67.2478 -75.8952 2.7950 -4.6143 -0.5347

JOB |

Energies

Energy Value Units
SCF Done: -1265.04795965 Eh
Zero-point correction 0.110594 Eh
Thermal correction to Energy 0.119541 Eh
Thermal correction to Enthalpy 0.120485 Eh
Thermal correction to Gibbs Free Energy 0.075631 Eh
Sum of electronic and zero-point Energies -1264.937366 Eh
Sum of electronic and thermal Energies -1264.928419 Eh
Sum of electronic and thermal Enthalpies -1264.927475 Eh
Sum of electronic and thermal Free Energies -1264.972329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9964 -0.7847 -1.8395 4.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4039 -66.8468 -75.9880 2.0669 -5.2791 -0.1732

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