GENERAL INFO

Title: 000158075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94730
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: -1989.84205110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1645 0.8638 0.0002 1.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9081 -119.2206 -120.4714 -6.8858 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1989.84205709 Eh
Zero-point correction 0.134716 Eh
Thermal correction to Energy 0.148766 Eh
Thermal correction to Enthalpy 0.149710 Eh
Thermal correction to Gibbs Free Energy 0.092387 Eh
Sum of electronic and zero-point Energies -1989.707341 Eh
Sum of electronic and thermal Energies -1989.693291 Eh
Sum of electronic and thermal Enthalpies -1989.692347 Eh
Sum of electronic and thermal Free Energies -1989.749670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2313 -0.7646 0.0002 1.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0114 -117.8936 -120.4719 -7.5092 0.0000 -0.0001

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