GENERAL INFO

Title: 000222398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl3O2
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: -2068.36750304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 -2.0041 -2.6080 3.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8686 -128.7022 -134.8408 8.5854 1.1829 -4.5894

JOB |

Energies

Energy Value Units
SCF Done: -2068.36753325 Eh
Zero-point correction 0.189833 Eh
Thermal correction to Energy 0.207459 Eh
Thermal correction to Enthalpy 0.208404 Eh
Thermal correction to Gibbs Free Energy 0.140803 Eh
Sum of electronic and zero-point Energies -2068.177701 Eh
Sum of electronic and thermal Energies -2068.160074 Eh
Sum of electronic and thermal Enthalpies -2068.159130 Eh
Sum of electronic and thermal Free Energies -2068.226731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5861 2.3632 -2.4943 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3481 -117.1384 -133.8422 3.5622 -3.4350 1.9493

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