GENERAL INFO

Title: 000036614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23695
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: -1989.84530472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4498 1.0844 0.0000 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1130 -110.2095 -120.4625 4.9737 0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1989.84530638 Eh
Zero-point correction 0.134715 Eh
Thermal correction to Energy 0.148714 Eh
Thermal correction to Enthalpy 0.149658 Eh
Thermal correction to Gibbs Free Energy 0.092448 Eh
Sum of electronic and zero-point Energies -1989.710591 Eh
Sum of electronic and thermal Energies -1989.696592 Eh
Sum of electronic and thermal Enthalpies -1989.695648 Eh
Sum of electronic and thermal Free Energies -1989.752859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4169 1.1270 0.0000 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6273 -109.6772 -120.4621 -4.8075 0.0008 -0.0005

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