GENERAL INFO

Title: 000108469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 3
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: -1726.58340619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1236 0.0683 -0.0045 4.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1844 -84.3953 -94.9511 -0.0720 -0.0032 4.2254

JOB |

Energies

Energy Value Units
SCF Done: -1726.58338503 Eh
Zero-point correction 0.130674 Eh
Thermal correction to Energy 0.142432 Eh
Thermal correction to Enthalpy 0.143376 Eh
Thermal correction to Gibbs Free Energy 0.090467 Eh
Sum of electronic and zero-point Energies -1726.452711 Eh
Sum of electronic and thermal Energies -1726.440953 Eh
Sum of electronic and thermal Enthalpies -1726.440009 Eh
Sum of electronic and thermal Free Energies -1726.492918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1238 -0.0550 0.0068 4.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6307 -82.9104 -96.4350 -0.2226 -0.0053 -0.0175

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