GENERAL INFO

Title: 000049923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32078
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: -2833.47104169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5298 -1.1198 -0.0001 1.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1908 -135.3203 -138.1768 -7.0162 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2833.47106247 Eh
Zero-point correction 0.112909 Eh
Thermal correction to Energy 0.128337 Eh
Thermal correction to Enthalpy 0.129281 Eh
Thermal correction to Gibbs Free Energy 0.068597 Eh
Sum of electronic and zero-point Energies -2833.358153 Eh
Sum of electronic and thermal Energies -2833.342726 Eh
Sum of electronic and thermal Enthalpies -2833.341782 Eh
Sum of electronic and thermal Free Energies -2833.402465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4337 -1.2406 0.0001 1.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3288 -133.6080 -138.1764 7.3809 -0.0002 -0.0003

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