GENERAL INFO

Title: 000055088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -3223.71027821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -0.0260 3.8171 3.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9576 -161.2154 -151.2744 -0.1343 -0.0750 0.0558

JOB |

Energies

Energy Value Units
SCF Done: -3223.71026721 Eh
Zero-point correction 0.210706 Eh
Thermal correction to Energy 0.230578 Eh
Thermal correction to Enthalpy 0.231523 Eh
Thermal correction to Gibbs Free Energy 0.155716 Eh
Sum of electronic and zero-point Energies -3223.499562 Eh
Sum of electronic and thermal Energies -3223.479689 Eh
Sum of electronic and thermal Enthalpies -3223.478745 Eh
Sum of electronic and thermal Free Energies -3223.554551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0197 -0.0198 3.8173 3.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2705 -160.9029 -148.6316 0.0203 0.0247 0.0574

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