GENERAL INFO

Title: 000181738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 3 Cl 11
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: -5746.48114991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4820 -0.4679 2.4402 2.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.2277 -242.0713 -237.1660 4.7749 -2.5838 -7.8623

JOB |

Energies

Energy Value Units
SCF Done: -5746.48108935 Eh
Zero-point correction 0.151002 Eh
Thermal correction to Energy 0.179464 Eh
Thermal correction to Enthalpy 0.180408 Eh
Thermal correction to Gibbs Free Energy 0.087928 Eh
Sum of electronic and zero-point Energies -5746.330087 Eh
Sum of electronic and thermal Energies -5746.301626 Eh
Sum of electronic and thermal Enthalpies -5746.300682 Eh
Sum of electronic and thermal Free Energies -5746.393162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5026 0.3296 2.4503 2.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8470 -242.8280 -233.9596 4.5086 2.4918 7.2730

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