GENERAL INFO

Title: 000158066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94733
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: -1989.84210162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4477 1.2205 0.0000 1.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4760 -108.9219 -120.4897 -11.9773 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1989.84209314 Eh
Zero-point correction 0.134805 Eh
Thermal correction to Energy 0.148809 Eh
Thermal correction to Enthalpy 0.149753 Eh
Thermal correction to Gibbs Free Energy 0.092560 Eh
Sum of electronic and zero-point Energies -1989.707288 Eh
Sum of electronic and thermal Energies -1989.693285 Eh
Sum of electronic and thermal Enthalpies -1989.692340 Eh
Sum of electronic and thermal Free Energies -1989.749533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5469 -1.1788 0.0000 1.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1519 -106.7536 -120.4908 10.1739 -0.0001 -0.0005

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