GENERAL INFO

Title: 000252558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Cl3O3
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: -1915.14916541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1438 0.1271 -2.6514 4.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3009 -109.3830 -101.7266 -0.5030 0.8527 -5.9859

JOB |

Energies

Energy Value Units
SCF Done: -1915.14915772 Eh
Zero-point correction 0.155552 Eh
Thermal correction to Energy 0.172328 Eh
Thermal correction to Enthalpy 0.173273 Eh
Thermal correction to Gibbs Free Energy 0.107947 Eh
Sum of electronic and zero-point Energies -1914.993605 Eh
Sum of electronic and thermal Energies -1914.976829 Eh
Sum of electronic and thermal Enthalpies -1914.975885 Eh
Sum of electronic and thermal Free Energies -1915.041211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2428 0.4564 -2.4912 4.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6848 -106.0948 -105.0980 0.2926 2.5446 -7.0007

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