GENERAL INFO

Title: 000190483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 O 2
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: -1989.86273021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1524 2.3123 -0.0001 3.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7082 -107.5996 -120.4990 4.2566 -0.0019 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1989.86273104 Eh
Zero-point correction 0.135510 Eh
Thermal correction to Energy 0.149577 Eh
Thermal correction to Enthalpy 0.150521 Eh
Thermal correction to Gibbs Free Energy 0.093818 Eh
Sum of electronic and zero-point Energies -1989.727221 Eh
Sum of electronic and thermal Energies -1989.713154 Eh
Sum of electronic and thermal Enthalpies -1989.712210 Eh
Sum of electronic and thermal Free Energies -1989.768913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1558 2.3078 -0.0001 3.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3389 -107.5987 -120.4990 5.8833 -0.0019 0.0001

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