GENERAL INFO

Title: 000264204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl3O2
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: -1916.13588933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4566 -0.2598 0.7915 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7854 -98.3080 -114.9245 -0.1564 1.1391 0.9881

JOB |

Energies

Energy Value Units
SCF Done: -1916.13589441 Eh
Zero-point correction 0.164654 Eh
Thermal correction to Energy 0.180598 Eh
Thermal correction to Enthalpy 0.181542 Eh
Thermal correction to Gibbs Free Energy 0.119077 Eh
Sum of electronic and zero-point Energies -1915.971241 Eh
Sum of electronic and thermal Energies -1915.955297 Eh
Sum of electronic and thermal Enthalpies -1915.954352 Eh
Sum of electronic and thermal Free Energies -1916.016818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4388 0.2691 -0.8418 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1660 -98.6170 -114.8148 -0.1169 -0.4283 2.4751

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