GENERAL INFO

Title: 000221435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3O2
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: -1876.89267152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4259 0.1164 -1.5926 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4218 -97.8726 -107.1785 -4.8715 4.1620 -1.9279

JOB |

Energies

Energy Value Units
SCF Done: -1876.89266009 Eh
Zero-point correction 0.137399 Eh
Thermal correction to Energy 0.151992 Eh
Thermal correction to Enthalpy 0.152936 Eh
Thermal correction to Gibbs Free Energy 0.092692 Eh
Sum of electronic and zero-point Energies -1876.755261 Eh
Sum of electronic and thermal Energies -1876.740668 Eh
Sum of electronic and thermal Enthalpies -1876.739724 Eh
Sum of electronic and thermal Free Energies -1876.799968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3732 -0.4950 -1.5986 2.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5183 -96.5581 -107.3014 -5.7474 -4.3789 1.4238

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