GENERAL INFO

Title: 000038019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25174
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: -3218.89197301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 -0.2478 1.2013 1.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2157 -146.3132 -140.2290 -1.8431 -4.6181 1.8275

JOB |

Energies

Energy Value Units
SCF Done: -3218.89194853 Eh
Zero-point correction 0.120258 Eh
Thermal correction to Energy 0.137191 Eh
Thermal correction to Enthalpy 0.138135 Eh
Thermal correction to Gibbs Free Energy 0.072714 Eh
Sum of electronic and zero-point Energies -3218.771691 Eh
Sum of electronic and thermal Energies -3218.754757 Eh
Sum of electronic and thermal Enthalpies -3218.753813 Eh
Sum of electronic and thermal Free Energies -3218.819235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 -0.3276 -1.1817 1.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6034 -143.1289 -142.9490 2.8345 3.2893 3.7811

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