GENERAL INFO

Title: 000184911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -2457.14580294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7708 1.3152 0.0003 3.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2980 -149.9004 -139.9692 0.9440 -0.0099 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -2457.14580546 Eh
Zero-point correction 0.250366 Eh
Thermal correction to Energy 0.269836 Eh
Thermal correction to Enthalpy 0.270781 Eh
Thermal correction to Gibbs Free Energy 0.199647 Eh
Sum of electronic and zero-point Energies -2456.895440 Eh
Sum of electronic and thermal Energies -2456.875969 Eh
Sum of electronic and thermal Enthalpies -2456.875025 Eh
Sum of electronic and thermal Free Energies -2456.946159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7670 -1.3259 0.0008 3.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1709 -149.4216 -139.9691 2.5272 -0.0010 0.0085

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