GENERAL INFO

Title: 000027514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1840.76692677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4035 0.2580 0.0003 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3055 -109.9966 -102.4960 -6.2063 0.0003 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1840.76689741 Eh
Zero-point correction 0.148774 Eh
Thermal correction to Energy 0.161099 Eh
Thermal correction to Enthalpy 0.162043 Eh
Thermal correction to Gibbs Free Energy 0.108521 Eh
Sum of electronic and zero-point Energies -1840.618124 Eh
Sum of electronic and thermal Energies -1840.605799 Eh
Sum of electronic and thermal Enthalpies -1840.604855 Eh
Sum of electronic and thermal Free Energies -1840.658376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3703 -0.4745 0.0001 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8044 -108.7370 -102.4968 -7.0435 0.0038 0.0098

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