GENERAL INFO

Title: 000252567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2O2
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: -1455.55212519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8192 2.1665 -1.3732 3.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0488 -95.5218 -93.3806 -2.6845 0.1718 -1.0885

JOB |

Energies

Energy Value Units
SCF Done: -1455.55212604 Eh
Zero-point correction 0.153257 Eh
Thermal correction to Energy 0.166998 Eh
Thermal correction to Enthalpy 0.167942 Eh
Thermal correction to Gibbs Free Energy 0.109997 Eh
Sum of electronic and zero-point Energies -1455.398869 Eh
Sum of electronic and thermal Energies -1455.385128 Eh
Sum of electronic and thermal Enthalpies -1455.384184 Eh
Sum of electronic and thermal Free Energies -1455.442129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8609 -2.5050 -0.2586 3.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0366 -94.3295 -94.1487 -4.1882 0.4611 1.6390

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