GENERAL INFO

Title: 000091674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4
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: -2300.14826052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5429 -0.0060 -1.7424 1.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7375 -121.7587 -116.8014 0.0268 7.6843 0.0199

JOB |

Energies

Energy Value Units
SCF Done: -2300.14825481 Eh
Zero-point correction 0.138979 Eh
Thermal correction to Energy 0.152612 Eh
Thermal correction to Enthalpy 0.153556 Eh
Thermal correction to Gibbs Free Energy 0.096919 Eh
Sum of electronic and zero-point Energies -2300.009276 Eh
Sum of electronic and thermal Energies -2299.995643 Eh
Sum of electronic and thermal Enthalpies -2299.994699 Eh
Sum of electronic and thermal Free Energies -2300.051336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6464 0.0008 1.7066 1.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7961 -121.7583 -115.3532 -0.0030 -7.5485 0.0046

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