GENERAL INFO

Title: 000017945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15814
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: -1723.24967606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6986 2.2200 -0.1824 4.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1333 -81.9077 -84.3794 -2.8724 -0.5695 -0.8055

JOB |

Energies

Energy Value Units
SCF Done: -1723.24966726 Eh
Zero-point correction 0.079059 Eh
Thermal correction to Energy 0.089256 Eh
Thermal correction to Enthalpy 0.090200 Eh
Thermal correction to Gibbs Free Energy 0.040169 Eh
Sum of electronic and zero-point Energies -1723.170608 Eh
Sum of electronic and thermal Energies -1723.160412 Eh
Sum of electronic and thermal Enthalpies -1723.159468 Eh
Sum of electronic and thermal Free Energies -1723.209498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9394 -3.1602 -0.1232 4.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0561 -80.0569 -84.3375 -0.4349 0.6127 0.6020

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