GENERAL INFO

Title: 000222317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
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: -1417.52258721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0909 1.8161 -1.6684 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5149 -94.5795 -90.9124 -12.4891 -4.4314 0.9992

JOB |

Energies

Energy Value Units
SCF Done: -1417.52257979 Eh
Zero-point correction 0.149317 Eh
Thermal correction to Energy 0.161889 Eh
Thermal correction to Enthalpy 0.162833 Eh
Thermal correction to Gibbs Free Energy 0.107217 Eh
Sum of electronic and zero-point Energies -1417.373263 Eh
Sum of electronic and thermal Energies -1417.360691 Eh
Sum of electronic and thermal Enthalpies -1417.359747 Eh
Sum of electronic and thermal Free Energies -1417.415362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 1.7564 1.7106 2.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8088 -86.2152 -90.3064 16.5174 -4.1029 -2.6286

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