GENERAL INFO

Title: 000055123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 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: -1914.72230556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8620 4.5926 0.0003 4.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3052 -106.1731 -115.1664 0.9010 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1914.72231476 Eh
Zero-point correction 0.132190 Eh
Thermal correction to Energy 0.144979 Eh
Thermal correction to Enthalpy 0.145923 Eh
Thermal correction to Gibbs Free Energy 0.091744 Eh
Sum of electronic and zero-point Energies -1914.590125 Eh
Sum of electronic and thermal Energies -1914.577336 Eh
Sum of electronic and thermal Enthalpies -1914.576392 Eh
Sum of electronic and thermal Free Energies -1914.630571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 4.6458 0.0003 4.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3646 -102.4810 -115.1664 2.8759 0.0007 0.0008

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