GENERAL INFO

Title: 000051439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 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: -3294.02096981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0322 -0.0020 -0.1744 0.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0169 -149.2951 -156.8536 -6.2454 0.0295 0.0906

JOB |

Energies

Energy Value Units
SCF Done: -3294.02095042 Eh
Zero-point correction 0.123338 Eh
Thermal correction to Energy 0.141533 Eh
Thermal correction to Enthalpy 0.142477 Eh
Thermal correction to Gibbs Free Energy 0.072829 Eh
Sum of electronic and zero-point Energies -3293.897612 Eh
Sum of electronic and thermal Energies -3293.879418 Eh
Sum of electronic and thermal Enthalpies -3293.878473 Eh
Sum of electronic and thermal Free Energies -3293.948122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0319 0.1745 -0.0012 0.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5365 -156.8159 -149.7753 -0.0270 -6.3310 -0.0873

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