GENERAL INFO

Title: 000093472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65130
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: -1989.84112267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7373 -2.4874 0.0002 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0935 -117.1525 -120.4781 -8.3694 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1989.84117180 Eh
Zero-point correction 0.134763 Eh
Thermal correction to Energy 0.148819 Eh
Thermal correction to Enthalpy 0.149763 Eh
Thermal correction to Gibbs Free Energy 0.092440 Eh
Sum of electronic and zero-point Energies -1989.706408 Eh
Sum of electronic and thermal Energies -1989.692353 Eh
Sum of electronic and thermal Enthalpies -1989.691409 Eh
Sum of electronic and thermal Free Energies -1989.748732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4225 -2.6798 0.0002 3.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6435 -113.2823 -120.4799 -10.2271 0.0002 -0.0004

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