GENERAL INFO

Title: 000037805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25295
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: -1840.77292132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0593 -0.0003 1.7588 3.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4335 -112.5597 -106.8386 0.0001 -2.4227 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1840.77292323 Eh
Zero-point correction 0.148781 Eh
Thermal correction to Energy 0.161074 Eh
Thermal correction to Enthalpy 0.162018 Eh
Thermal correction to Gibbs Free Energy 0.108800 Eh
Sum of electronic and zero-point Energies -1840.624142 Eh
Sum of electronic and thermal Energies -1840.611849 Eh
Sum of electronic and thermal Enthalpies -1840.610905 Eh
Sum of electronic and thermal Free Energies -1840.664124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9537 0.0010 -1.9303 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4626 -112.5597 -105.7545 0.0025 -4.2810 -0.0030

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