GENERAL INFO

Title: 000137880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1649.30301528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 -0.0002 2.0217 2.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2932 -80.4071 -80.1984 0.0011 -6.7229 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1649.30302133 Eh
Zero-point correction 0.098097 Eh
Thermal correction to Energy 0.107736 Eh
Thermal correction to Enthalpy 0.108680 Eh
Thermal correction to Gibbs Free Energy 0.060695 Eh
Sum of electronic and zero-point Energies -1649.204925 Eh
Sum of electronic and thermal Energies -1649.195285 Eh
Sum of electronic and thermal Enthalpies -1649.194341 Eh
Sum of electronic and thermal Free Energies -1649.242326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2105 -0.0003 2.0343 2.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9364 -80.4066 -79.0735 0.0009 -6.5985 -0.0006

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