GENERAL INFO

Title: 000076790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48516
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: -1649.29863683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6240 3.1963 -1.7455 3.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3728 -74.1725 -80.4965 1.5566 6.3729 0.7556

JOB |

Energies

Energy Value Units
SCF Done: -1649.29867005 Eh
Zero-point correction 0.098434 Eh
Thermal correction to Energy 0.107946 Eh
Thermal correction to Enthalpy 0.108890 Eh
Thermal correction to Gibbs Free Energy 0.061624 Eh
Sum of electronic and zero-point Energies -1649.200236 Eh
Sum of electronic and thermal Energies -1649.190724 Eh
Sum of electronic and thermal Enthalpies -1649.189780 Eh
Sum of electronic and thermal Free Energies -1649.237047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3659 3.2337 1.7497 3.6949

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1562 -71.2058 -79.6317 -1.0616 6.0529 -0.4045

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