GENERAL INFO

Title: 000092596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 1
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: -1723.23008212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3746 -1.2575 0.1002 1.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0880 -90.3418 -84.0361 4.8077 -0.1478 0.4307

JOB |

Energies

Energy Value Units
SCF Done: -1723.23008171 Eh
Zero-point correction 0.078482 Eh
Thermal correction to Energy 0.088759 Eh
Thermal correction to Enthalpy 0.089703 Eh
Thermal correction to Gibbs Free Energy 0.041184 Eh
Sum of electronic and zero-point Energies -1723.151599 Eh
Sum of electronic and thermal Energies -1723.141323 Eh
Sum of electronic and thermal Enthalpies -1723.140379 Eh
Sum of electronic and thermal Free Energies -1723.188898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4332 -1.8149 -0.0016 1.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1029 -91.4925 -84.0210 5.0664 0.0010 -0.0127

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