GENERAL INFO

Title: 000221555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16Cl4
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: -2268.06682197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5114 -0.2734 0.8175 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3445 -115.2623 -119.4904 0.0030 14.8604 0.0679

JOB |

Energies

Energy Value Units
SCF Done: -2268.06684222 Eh
Zero-point correction 0.244125 Eh
Thermal correction to Energy 0.261490 Eh
Thermal correction to Enthalpy 0.262434 Eh
Thermal correction to Gibbs Free Energy 0.196372 Eh
Sum of electronic and zero-point Energies -2267.822717 Eh
Sum of electronic and thermal Energies -2267.805352 Eh
Sum of electronic and thermal Enthalpies -2267.804408 Eh
Sum of electronic and thermal Free Energies -2267.870471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4671 -0.2559 0.8998 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6494 -115.2503 -117.9760 -0.2194 14.2657 0.1476

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