GENERAL INFO

Title: 000246380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24Cl4N2O2
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: -2646.71469284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 0.0065 0.0006 0.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0868 -160.5431 -165.0787 -8.3921 24.8534 -9.9479

JOB |

Energies

Energy Value Units
SCF Done: -2646.71466278 Eh
Zero-point correction 0.369507 Eh
Thermal correction to Energy 0.396026 Eh
Thermal correction to Enthalpy 0.396970 Eh
Thermal correction to Gibbs Free Energy 0.302976 Eh
Sum of electronic and zero-point Energies -2646.345156 Eh
Sum of electronic and thermal Energies -2646.318637 Eh
Sum of electronic and thermal Enthalpies -2646.317692 Eh
Sum of electronic and thermal Free Energies -2646.411687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 -0.0069 0.0004 0.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4118 -162.0693 -167.2269 -4.2921 -27.7647 11.4267

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