GENERAL INFO

Title: 000154344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1763.47497001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5841 1.3664 -0.0003 1.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0329 -84.4096 -98.8723 -5.3207 0.0016 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1763.47500731 Eh
Zero-point correction 0.116083 Eh
Thermal correction to Energy 0.126937 Eh
Thermal correction to Enthalpy 0.127882 Eh
Thermal correction to Gibbs Free Energy 0.078219 Eh
Sum of electronic and zero-point Energies -1763.358925 Eh
Sum of electronic and thermal Energies -1763.348070 Eh
Sum of electronic and thermal Enthalpies -1763.347126 Eh
Sum of electronic and thermal Free Energies -1763.396788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6898 -1.3163 0.0001 1.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5180 -83.3069 -98.8717 -3.3264 -0.0003 -0.0005

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