GENERAL INFO

Title: 000093467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 4
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: -2226.42405846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1744 0.0080 -0.0335 0.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0699 -117.9421 -111.1845 3.5924 0.1115 0.0310

JOB |

Energies

Energy Value Units
SCF Done: -2226.42406563 Eh
Zero-point correction 0.170671 Eh
Thermal correction to Energy 0.185577 Eh
Thermal correction to Enthalpy 0.186522 Eh
Thermal correction to Gibbs Free Energy 0.127867 Eh
Sum of electronic and zero-point Energies -2226.253394 Eh
Sum of electronic and thermal Energies -2226.238488 Eh
Sum of electronic and thermal Enthalpies -2226.237544 Eh
Sum of electronic and thermal Free Energies -2226.296199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 -0.0983 0.0336 0.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8986 -110.0747 -111.1850 -9.1697 -0.0779 0.0633

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