GENERAL INFO

Title: 000188033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -1880.02159510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4532 0.1179 -0.5501 2.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3020 -112.4083 -113.2209 6.2582 -5.8650 3.7321

JOB |

Energies

Energy Value Units
SCF Done: -1880.02155434 Eh
Zero-point correction 0.176990 Eh
Thermal correction to Energy 0.191487 Eh
Thermal correction to Enthalpy 0.192431 Eh
Thermal correction to Gibbs Free Energy 0.131380 Eh
Sum of electronic and zero-point Energies -1879.844564 Eh
Sum of electronic and thermal Energies -1879.830068 Eh
Sum of electronic and thermal Enthalpies -1879.829124 Eh
Sum of electronic and thermal Free Energies -1879.890175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4360 0.6284 -0.0827 2.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2648 -117.6530 -109.1687 7.9899 0.4895 -0.2059

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