GENERAL INFO

Title: 000058365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 Cl 4 N 2
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: -2498.77271241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.9940 0.0034 0.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6889 -177.7438 -160.7793 -0.0189 9.8800 -0.0392

JOB |

Energies

Energy Value Units
SCF Done: -2498.77267059 Eh
Zero-point correction 0.404826 Eh
Thermal correction to Energy 0.431121 Eh
Thermal correction to Enthalpy 0.432065 Eh
Thermal correction to Gibbs Free Energy 0.342674 Eh
Sum of electronic and zero-point Energies -2498.367845 Eh
Sum of electronic and thermal Energies -2498.341550 Eh
Sum of electronic and thermal Enthalpies -2498.340606 Eh
Sum of electronic and thermal Free Energies -2498.429996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.9940 0.0012 0.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7107 -177.8425 -159.7582 0.0018 -9.0189 0.0047

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