GENERAL INFO

Title: 000158074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94734
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: -1989.83807463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2488 1.6556 0.0002 1.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0021 -122.4937 -120.4918 9.1927 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1989.83812116 Eh
Zero-point correction 0.134843 Eh
Thermal correction to Energy 0.148900 Eh
Thermal correction to Enthalpy 0.149844 Eh
Thermal correction to Gibbs Free Energy 0.092515 Eh
Sum of electronic and zero-point Energies -1989.703278 Eh
Sum of electronic and thermal Energies -1989.689221 Eh
Sum of electronic and thermal Enthalpies -1989.688277 Eh
Sum of electronic and thermal Free Energies -1989.745606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2052 -1.6616 0.0002 1.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6896 -115.1169 -120.4921 14.7486 0.0000 -0.0001

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