GENERAL INFO

Title: 000038410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24908
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: -4137.63909030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6142 0.0042 -0.9224 1.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8494 -173.2494 -167.8965 -0.0307 4.9284 -0.0298

JOB |

Energies

Energy Value Units
SCF Done: -4137.63904859 Eh
Zero-point correction 0.100503 Eh
Thermal correction to Energy 0.120267 Eh
Thermal correction to Enthalpy 0.121211 Eh
Thermal correction to Gibbs Free Energy 0.048668 Eh
Sum of electronic and zero-point Energies -4137.538546 Eh
Sum of electronic and thermal Energies -4137.518782 Eh
Sum of electronic and thermal Enthalpies -4137.517838 Eh
Sum of electronic and thermal Free Energies -4137.590380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -0.0028 0.8995 1.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1475 -173.2500 -167.4090 -0.0147 5.0066 -0.0173

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