GENERAL INFO

Title: 000051464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32292
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: -2833.46811013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3114 -0.9034 0.0005 0.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7045 -139.6440 -138.1732 3.5852 -0.0019 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2833.46809303 Eh
Zero-point correction 0.112441 Eh
Thermal correction to Energy 0.127960 Eh
Thermal correction to Enthalpy 0.128904 Eh
Thermal correction to Gibbs Free Energy 0.067371 Eh
Sum of electronic and zero-point Energies -2833.355652 Eh
Sum of electronic and thermal Energies -2833.340133 Eh
Sum of electronic and thermal Enthalpies -2833.339189 Eh
Sum of electronic and thermal Free Energies -2833.400722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3498 0.8893 0.0005 0.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9539 -138.9713 -138.1728 3.6238 0.0018 -0.0004

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