GENERAL INFO

Title: 000042840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29636
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: -2833.47600608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8259 0.6507 -0.0001 1.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3678 -133.7697 -138.1184 6.2780 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2833.47601926 Eh
Zero-point correction 0.112675 Eh
Thermal correction to Energy 0.128158 Eh
Thermal correction to Enthalpy 0.129103 Eh
Thermal correction to Gibbs Free Energy 0.068162 Eh
Sum of electronic and zero-point Energies -2833.363344 Eh
Sum of electronic and thermal Energies -2833.347861 Eh
Sum of electronic and thermal Enthalpies -2833.346917 Eh
Sum of electronic and thermal Free Energies -2833.407857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 0.6887 -0.0001 1.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9029 -133.2724 -138.1183 5.6351 0.0002 0.0000

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