GENERAL INFO

Title: 000042130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32012
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: -1914.72518600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1816 2.4495 0.0002 3.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7631 -105.3309 -115.1555 8.9670 0.0008 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1914.72514265 Eh
Zero-point correction 0.132013 Eh
Thermal correction to Energy 0.144785 Eh
Thermal correction to Enthalpy 0.145729 Eh
Thermal correction to Gibbs Free Energy 0.091575 Eh
Sum of electronic and zero-point Energies -1914.593129 Eh
Sum of electronic and thermal Energies -1914.580358 Eh
Sum of electronic and thermal Enthalpies -1914.579414 Eh
Sum of electronic and thermal Free Energies -1914.633567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9393 2.6456 0.0002 3.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0548 -102.7895 -115.1557 9.0571 0.0006 0.0008

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