GENERAL INFO

Title: 000184110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112922
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: -2908.58679648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1812 1.1653 0.0000 1.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2189 -137.9231 -143.4531 -1.6033 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2908.58680652 Eh
Zero-point correction 0.115444 Eh
Thermal correction to Energy 0.132131 Eh
Thermal correction to Enthalpy 0.133075 Eh
Thermal correction to Gibbs Free Energy 0.069041 Eh
Sum of electronic and zero-point Energies -2908.471362 Eh
Sum of electronic and thermal Energies -2908.454676 Eh
Sum of electronic and thermal Enthalpies -2908.453731 Eh
Sum of electronic and thermal Free Energies -2908.517766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1941 -1.1633 0.0000 1.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2122 -137.6117 -143.4530 1.2385 -0.0002 -0.0004

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