GENERAL INFO

Title: 000006244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2493.38012629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.9613 -1.2530 -0.3996 19.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2193 -95.4409 -122.5138 -10.2987 -2.8893 8.8705

JOB |

Energies

Energy Value Units
SCF Done: -2493.38014213 Eh
Zero-point correction 0.321998 Eh
Thermal correction to Energy 0.343842 Eh
Thermal correction to Enthalpy 0.344786 Eh
Thermal correction to Gibbs Free Energy 0.269426 Eh
Sum of electronic and zero-point Energies -2493.058144 Eh
Sum of electronic and thermal Energies -2493.036300 Eh
Sum of electronic and thermal Enthalpies -2493.035356 Eh
Sum of electronic and thermal Free Energies -2493.110716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.5529 -0.0389 0.4119 22.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8746 -125.1535 -89.7832 -0.0759 11.6027 -0.5181

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