GENERAL INFO

Title: 000078134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -2722.76692811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -1.7052 0.0008 1.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3289 -204.0745 -162.3104 0.0232 -2.5745 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2722.76692706 Eh
Zero-point correction 0.381011 Eh
Thermal correction to Energy 0.409285 Eh
Thermal correction to Enthalpy 0.410229 Eh
Thermal correction to Gibbs Free Energy 0.313197 Eh
Sum of electronic and zero-point Energies -2722.385916 Eh
Sum of electronic and thermal Energies -2722.357642 Eh
Sum of electronic and thermal Enthalpies -2722.356698 Eh
Sum of electronic and thermal Free Energies -2722.453730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -1.7050 0.0013 1.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0200 -203.6347 -162.6203 -0.0263 -4.6584 0.0509

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