GENERAL INFO

Title: 000019227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 Cl 4 N 2 O 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: -2646.68431908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -9.9627 0.0053 9.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3376 -168.0408 -164.6355 0.0334 29.2787 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -2646.68424789 Eh
Zero-point correction 0.368849 Eh
Thermal correction to Energy 0.396217 Eh
Thermal correction to Enthalpy 0.397161 Eh
Thermal correction to Gibbs Free Energy 0.303339 Eh
Sum of electronic and zero-point Energies -2646.315399 Eh
Sum of electronic and thermal Energies -2646.288031 Eh
Sum of electronic and thermal Enthalpies -2646.287087 Eh
Sum of electronic and thermal Free Energies -2646.380909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -9.9627 0.0058 9.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1008 -166.6410 -159.8829 0.0139 28.7554 0.0032

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