GENERAL INFO

Title: 000188032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118114
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: -1880.01959957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 1.0902 -0.3144 1.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3788 -119.0848 -108.4829 7.8874 -3.0608 -3.7168

JOB |

Energies

Energy Value Units
SCF Done: -1880.01964612 Eh
Zero-point correction 0.177437 Eh
Thermal correction to Energy 0.191703 Eh
Thermal correction to Enthalpy 0.192647 Eh
Thermal correction to Gibbs Free Energy 0.133666 Eh
Sum of electronic and zero-point Energies -1879.842209 Eh
Sum of electronic and thermal Energies -1879.827944 Eh
Sum of electronic and thermal Enthalpies -1879.826999 Eh
Sum of electronic and thermal Free Energies -1879.885981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1040 1.1316 0.2861 1.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5216 -115.6106 -108.7088 -9.8004 -2.0132 4.3005

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