GENERAL INFO

Title: 000050610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 O 1
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: -2833.47541012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3204 0.2450 0.0000 0.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3622 -142.9282 -138.1004 1.5332 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2833.47543706 Eh
Zero-point correction 0.112578 Eh
Thermal correction to Energy 0.128129 Eh
Thermal correction to Enthalpy 0.129073 Eh
Thermal correction to Gibbs Free Energy 0.067866 Eh
Sum of electronic and zero-point Energies -2833.362859 Eh
Sum of electronic and thermal Energies -2833.347308 Eh
Sum of electronic and thermal Enthalpies -2833.346364 Eh
Sum of electronic and thermal Free Energies -2833.407571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3307 -0.2313 0.0000 0.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5523 -142.8102 -138.0998 -2.0204 -0.0001 -0.0005

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