GENERAL INFO

Title: 000040482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 8
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: -4137.63665570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8577 -0.0013 0.9147 2.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3276 -173.2827 -169.0437 0.0008 -0.8738 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -4137.63665637 Eh
Zero-point correction 0.100583 Eh
Thermal correction to Energy 0.120314 Eh
Thermal correction to Enthalpy 0.121258 Eh
Thermal correction to Gibbs Free Energy 0.048584 Eh
Sum of electronic and zero-point Energies -4137.536074 Eh
Sum of electronic and thermal Energies -4137.516342 Eh
Sum of electronic and thermal Enthalpies -4137.515398 Eh
Sum of electronic and thermal Free Energies -4137.588073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8531 0.0001 -0.9240 2.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8523 -173.2826 -168.9008 0.0002 -1.1424 -0.0004

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