GENERAL INFO

Title: 000054847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34587
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: -2908.58636856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2551 1.1282 0.0000 1.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9411 -145.8304 -143.4342 -5.5355 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2908.58640885 Eh
Zero-point correction 0.115294 Eh
Thermal correction to Energy 0.132104 Eh
Thermal correction to Enthalpy 0.133048 Eh
Thermal correction to Gibbs Free Energy 0.068751 Eh
Sum of electronic and zero-point Energies -2908.471115 Eh
Sum of electronic and thermal Energies -2908.454305 Eh
Sum of electronic and thermal Enthalpies -2908.453361 Eh
Sum of electronic and thermal Free Energies -2908.517658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3086 1.1148 0.0000 1.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4131 -145.0365 -143.4338 5.6339 0.0004 0.0003

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