GENERAL INFO

Title: 000099655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63335
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2493.99568908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 0.0000 0.0004 0.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9112 -160.9043 -151.4909 -0.0041 -0.0017 -5.0609

JOB |

Energies

Energy Value Units
SCF Done: -2493.99571179 Eh
Zero-point correction 0.319869 Eh
Thermal correction to Energy 0.342164 Eh
Thermal correction to Enthalpy 0.343108 Eh
Thermal correction to Gibbs Free Energy 0.263018 Eh
Sum of electronic and zero-point Energies -2493.675842 Eh
Sum of electronic and thermal Energies -2493.653548 Eh
Sum of electronic and thermal Enthalpies -2493.652604 Eh
Sum of electronic and thermal Free Energies -2493.732693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3924 0.0000 -0.0006 0.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9607 -153.0674 -159.3281 0.0001 -0.0004 -6.1600

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