GENERAL INFO

Title: 000066645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39251
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: -1723.25107811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6819 0.7836 0.0274 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6770 -79.6875 -84.2788 -0.4413 0.4016 -0.7234

JOB |

Energies

Energy Value Units
SCF Done: -1723.25110132 Eh
Zero-point correction 0.079092 Eh
Thermal correction to Energy 0.089289 Eh
Thermal correction to Enthalpy 0.090233 Eh
Thermal correction to Gibbs Free Energy 0.040005 Eh
Sum of electronic and zero-point Energies -1723.172009 Eh
Sum of electronic and thermal Energies -1723.161813 Eh
Sum of electronic and thermal Enthalpies -1723.160869 Eh
Sum of electronic and thermal Free Energies -1723.211096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5853 -1.1456 0.0102 3.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7763 -79.6539 -84.2761 -1.0294 -0.1804 -0.7298

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