GENERAL INFO

Title: 000038254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 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: -2908.58239606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6478 1.0746 0.0001 1.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6158 -140.5465 -143.5033 5.9447 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2908.58242374 Eh
Zero-point correction 0.115674 Eh
Thermal correction to Energy 0.132355 Eh
Thermal correction to Enthalpy 0.133299 Eh
Thermal correction to Gibbs Free Energy 0.069436 Eh
Sum of electronic and zero-point Energies -2908.466749 Eh
Sum of electronic and thermal Energies -2908.450069 Eh
Sum of electronic and thermal Enthalpies -2908.449124 Eh
Sum of electronic and thermal Free Energies -2908.512988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5993 -1.1458 -0.0001 1.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9038 -139.7897 -143.5028 -6.2677 -0.0001 0.0003

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