GENERAL INFO

Title: 000154370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1763.47486862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3647 3.4614 -0.0001 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2566 -87.3104 -98.8786 -0.1094 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1763.47487114 Eh
Zero-point correction 0.116095 Eh
Thermal correction to Energy 0.126943 Eh
Thermal correction to Enthalpy 0.127888 Eh
Thermal correction to Gibbs Free Energy 0.078238 Eh
Sum of electronic and zero-point Energies -1763.358776 Eh
Sum of electronic and thermal Energies -1763.347928 Eh
Sum of electronic and thermal Enthalpies -1763.346984 Eh
Sum of electronic and thermal Free Energies -1763.396634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3863 3.4590 0.0001 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1679 -84.5751 -98.8786 -0.5180 -0.0002 0.0002

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