GENERAL INFO

Title: 000023823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1649.29492331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2447 -2.7434 0.0001 3.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0779 -75.4446 -80.6306 -1.4718 -0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1649.29493686 Eh
Zero-point correction 0.097228 Eh
Thermal correction to Energy 0.107063 Eh
Thermal correction to Enthalpy 0.108007 Eh
Thermal correction to Gibbs Free Energy 0.061031 Eh
Sum of electronic and zero-point Energies -1649.197708 Eh
Sum of electronic and thermal Energies -1649.187874 Eh
Sum of electronic and thermal Enthalpies -1649.186930 Eh
Sum of electronic and thermal Free Energies -1649.233905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8502 3.0233 -0.0001 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7093 -72.6661 -80.6308 2.5360 0.0003 -0.0005

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