GENERAL INFO

Title: 000042836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29641
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: -2908.58701961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8225 0.6481 0.0000 1.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2876 -142.3957 -143.4378 -3.6355 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2908.58704084 Eh
Zero-point correction 0.115372 Eh
Thermal correction to Energy 0.132116 Eh
Thermal correction to Enthalpy 0.133061 Eh
Thermal correction to Gibbs Free Energy 0.068941 Eh
Sum of electronic and zero-point Energies -2908.471669 Eh
Sum of electronic and thermal Energies -2908.454924 Eh
Sum of electronic and thermal Enthalpies -2908.453980 Eh
Sum of electronic and thermal Free Energies -2908.518100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8047 0.6700 0.0000 1.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4597 -142.1192 -143.4375 3.5044 0.0003 0.0000

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