GENERAL INFO

Title: 000256899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11Cl3O2
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: -1841.21831968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0515 -1.7477 -0.0602 2.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0152 -105.8190 -95.3542 -10.6866 -2.5707 -3.6317

JOB |

Energies

Energy Value Units
SCF Done: -1841.21833816 Eh
Zero-point correction 0.176719 Eh
Thermal correction to Energy 0.191138 Eh
Thermal correction to Enthalpy 0.192083 Eh
Thermal correction to Gibbs Free Energy 0.134992 Eh
Sum of electronic and zero-point Energies -1841.041619 Eh
Sum of electronic and thermal Energies -1841.027200 Eh
Sum of electronic and thermal Enthalpies -1841.026256 Eh
Sum of electronic and thermal Free Energies -1841.083346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0715 -1.7247 0.0368 2.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4909 -106.5545 -95.1243 11.5334 -2.1622 3.2887

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