GENERAL INFO

Title: 000229962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl3O3
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: -1991.27942005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4107 -1.8920 0.6814 2.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7204 -107.6266 -116.2967 4.9247 -6.1088 1.9869

JOB |

Energies

Energy Value Units
SCF Done: -1991.27946737 Eh
Zero-point correction 0.169783 Eh
Thermal correction to Energy 0.186858 Eh
Thermal correction to Enthalpy 0.187802 Eh
Thermal correction to Gibbs Free Energy 0.119646 Eh
Sum of electronic and zero-point Energies -1991.109685 Eh
Sum of electronic and thermal Energies -1991.092609 Eh
Sum of electronic and thermal Enthalpies -1991.091665 Eh
Sum of electronic and thermal Free Energies -1991.159821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6846 -0.0864 1.7860 2.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5181 -114.3766 -111.4029 -3.5354 9.2744 4.8566

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