GENERAL INFO

Title: 000231268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26Cl2N2O2
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: -1727.97723581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9872 -0.9761 2.2510 2.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5729 -138.5707 -134.1745 1.0003 -5.9446 9.1354

JOB |

Energies

Energy Value Units
SCF Done: -1727.97718878 Eh
Zero-point correction 0.389884 Eh
Thermal correction to Energy 0.414424 Eh
Thermal correction to Enthalpy 0.415369 Eh
Thermal correction to Gibbs Free Energy 0.326527 Eh
Sum of electronic and zero-point Energies -1727.587305 Eh
Sum of electronic and thermal Energies -1727.562764 Eh
Sum of electronic and thermal Enthalpies -1727.561820 Eh
Sum of electronic and thermal Free Energies -1727.650662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0463 0.9859 -2.2198 2.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4026 -139.3496 -133.9843 -1.2684 6.6994 9.4608

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