GENERAL INFO

Title: 000225558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23Cl2NO
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: -1520.19240159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8216 5.7139 -0.6144 6.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5092 -128.5698 -116.8652 1.9837 -1.8983 1.7653

JOB |

Energies

Energy Value Units
SCF Done: -1520.19239596 Eh
Zero-point correction 0.332840 Eh
Thermal correction to Energy 0.353709 Eh
Thermal correction to Enthalpy 0.354654 Eh
Thermal correction to Gibbs Free Energy 0.278414 Eh
Sum of electronic and zero-point Energies -1519.859556 Eh
Sum of electronic and thermal Energies -1519.838687 Eh
Sum of electronic and thermal Enthalpies -1519.837742 Eh
Sum of electronic and thermal Free Energies -1519.913982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3515 -5.8183 0.8131 6.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7678 -124.7919 -117.1202 -0.7121 2.0792 2.5579

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