GENERAL INFO

Title: 000177869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104909
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: -3294.04274570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2141 -0.9380 0.0052 1.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2730 -144.5918 -149.4172 1.0422 -0.0052 -0.0250

JOB |

Energies

Energy Value Units
SCF Done: -3294.04274532 Eh
Zero-point correction 0.123365 Eh
Thermal correction to Energy 0.141753 Eh
Thermal correction to Enthalpy 0.142698 Eh
Thermal correction to Gibbs Free Energy 0.074092 Eh
Sum of electronic and zero-point Energies -3293.919380 Eh
Sum of electronic and thermal Energies -3293.900992 Eh
Sum of electronic and thermal Enthalpies -3293.900048 Eh
Sum of electronic and thermal Free Energies -3293.968654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2269 -0.9213 -0.0016 1.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3407 -144.5901 -149.4171 -1.1876 -0.0013 0.0063

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