GENERAL INFO

Title: 000093566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 O 2
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: -1799.55742951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3088 2.0042 1.4682 2.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7565 -83.3751 -90.7293 2.8512 4.8037 1.5645

JOB |

Energies

Energy Value Units
SCF Done: -1799.55737185 Eh
Zero-point correction 0.104408 Eh
Thermal correction to Energy 0.116826 Eh
Thermal correction to Enthalpy 0.117770 Eh
Thermal correction to Gibbs Free Energy 0.064530 Eh
Sum of electronic and zero-point Energies -1799.452964 Eh
Sum of electronic and thermal Energies -1799.440546 Eh
Sum of electronic and thermal Enthalpies -1799.439602 Eh
Sum of electronic and thermal Free Energies -1799.492842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1060 2.1667 1.2492 2.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6931 -81.1804 -91.1949 1.9122 4.5407 1.7548

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