GENERAL INFO

Title: 000177956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104864
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: -3294.03745010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0187 -2.7570 -0.0036 2.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6744 -148.2503 -149.6843 15.4293 0.0199 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3294.03739618 Eh
Zero-point correction 0.123262 Eh
Thermal correction to Energy 0.141691 Eh
Thermal correction to Enthalpy 0.142635 Eh
Thermal correction to Gibbs Free Energy 0.073962 Eh
Sum of electronic and zero-point Energies -3293.914135 Eh
Sum of electronic and thermal Energies -3293.895705 Eh
Sum of electronic and thermal Enthalpies -3293.894761 Eh
Sum of electronic and thermal Free Energies -3293.963434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8516 2.8128 0.0021 2.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3928 -145.8100 -149.6847 -16.1124 -0.0125 0.0016

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