GENERAL INFO

Title: 000224761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl3
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: -1688.55136970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9590 -0.6164 0.0412 3.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0174 -89.0409 -81.7903 0.7100 -1.6418 8.1725

JOB |

Energies

Energy Value Units
SCF Done: -1688.55139394 Eh
Zero-point correction 0.126540 Eh
Thermal correction to Energy 0.137301 Eh
Thermal correction to Enthalpy 0.138245 Eh
Thermal correction to Gibbs Free Energy 0.087527 Eh
Sum of electronic and zero-point Energies -1688.424854 Eh
Sum of electronic and thermal Energies -1688.414093 Eh
Sum of electronic and thermal Enthalpies -1688.413149 Eh
Sum of electronic and thermal Free Energies -1688.463867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9702 -0.5192 -0.2118 3.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1318 -94.2668 -76.5086 1.8390 -0.3812 -1.3494

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