GENERAL INFO

Title: 000027960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18206
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: -1840.77314352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6154 0.3309 0.0000 1.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9279 -111.7099 -101.4496 -6.5796 -0.0020 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1840.77313558 Eh
Zero-point correction 0.148731 Eh
Thermal correction to Energy 0.161041 Eh
Thermal correction to Enthalpy 0.161986 Eh
Thermal correction to Gibbs Free Energy 0.108324 Eh
Sum of electronic and zero-point Energies -1840.624404 Eh
Sum of electronic and thermal Energies -1840.612094 Eh
Sum of electronic and thermal Enthalpies -1840.611150 Eh
Sum of electronic and thermal Free Energies -1840.664811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5948 0.4203 0.0002 1.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4728 -110.9684 -101.4500 6.5714 0.0004 0.0031

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