GENERAL INFO

Title: 000048890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30234
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: -2908.57855025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0746 1.8847 0.0001 3.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3726 -144.0630 -143.5213 7.5053 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2908.57852753 Eh
Zero-point correction 0.115768 Eh
Thermal correction to Energy 0.132463 Eh
Thermal correction to Enthalpy 0.133407 Eh
Thermal correction to Gibbs Free Energy 0.069538 Eh
Sum of electronic and zero-point Energies -2908.462759 Eh
Sum of electronic and thermal Energies -2908.446064 Eh
Sum of electronic and thermal Enthalpies -2908.445120 Eh
Sum of electronic and thermal Free Energies -2908.508989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8444 2.2171 -0.0001 3.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5702 -141.1963 -143.5226 -10.4161 0.0004 -0.0002

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