GENERAL INFO

Title: 000284974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179483
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: -1688.55619201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0422 -1.4273 -0.0224 1.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2939 -82.3573 -86.6745 8.2155 0.1089 -0.0423

JOB |

Energies

Energy Value Units
SCF Done: -1688.55622192 Eh
Zero-point correction 0.124571 Eh
Thermal correction to Energy 0.136171 Eh
Thermal correction to Enthalpy 0.137115 Eh
Thermal correction to Gibbs Free Energy 0.086276 Eh
Sum of electronic and zero-point Energies -1688.431651 Eh
Sum of electronic and thermal Energies -1688.420051 Eh
Sum of electronic and thermal Enthalpies -1688.419107 Eh
Sum of electronic and thermal Free Energies -1688.469946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4949 -1.3399 0.0008 1.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4990 -76.6256 -86.6722 -4.7004 -0.0002 0.0003

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