GENERAL INFO

Title: 000279724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl2O
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: -1228.14654424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0981 -1.9343 1.8969 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2619 -68.9932 -65.7072 -1.6627 -1.5840 0.4775

JOB |

Energies

Energy Value Units
SCF Done: -1228.14664049 Eh
Zero-point correction 0.129214 Eh
Thermal correction to Energy 0.137852 Eh
Thermal correction to Enthalpy 0.138796 Eh
Thermal correction to Gibbs Free Energy 0.095124 Eh
Sum of electronic and zero-point Energies -1228.017426 Eh
Sum of electronic and thermal Energies -1228.008789 Eh
Sum of electronic and thermal Enthalpies -1228.007845 Eh
Sum of electronic and thermal Free Energies -1228.051516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0782 -1.4146 2.3370 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7137 -65.3478 -69.0338 -0.9647 -2.1299 -0.7451

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