GENERAL INFO

Title: 000038024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6
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: -3218.89464020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7618 -0.0001 1.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3317 -147.6482 -144.2451 -0.0005 -12.5232 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3218.89469188 Eh
Zero-point correction 0.119947 Eh
Thermal correction to Energy 0.137026 Eh
Thermal correction to Enthalpy 0.137970 Eh
Thermal correction to Gibbs Free Energy 0.072311 Eh
Sum of electronic and zero-point Energies -3218.774745 Eh
Sum of electronic and thermal Energies -3218.757666 Eh
Sum of electronic and thermal Enthalpies -3218.756722 Eh
Sum of electronic and thermal Free Energies -3218.822381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7618 0.0000 1.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4286 -147.1489 -140.1496 0.0001 -14.3273 0.0000

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