GENERAL INFO

Title: 000228603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2O
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: -1265.05204747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6332 2.1579 -1.3132 2.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7789 -65.2569 -74.6422 3.6975 4.8823 -1.3494

JOB |

Energies

Energy Value Units
SCF Done: -1265.05205443 Eh
Zero-point correction 0.111369 Eh
Thermal correction to Energy 0.120888 Eh
Thermal correction to Enthalpy 0.121832 Eh
Thermal correction to Gibbs Free Energy 0.075735 Eh
Sum of electronic and zero-point Energies -1264.940685 Eh
Sum of electronic and thermal Energies -1264.931166 Eh
Sum of electronic and thermal Enthalpies -1264.930222 Eh
Sum of electronic and thermal Free Energies -1264.976319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3794 2.3014 -1.1579 2.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1615 -62.7540 -75.0109 1.7520 5.5043 -0.7528

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