GENERAL INFO

Title: 000247676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24Cl2N2O
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: -1765.76051596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5357 2.5921 -1.9135 4.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9578 -158.8345 -148.6974 2.3236 -4.4112 -6.6539

JOB |

Energies

Energy Value Units
SCF Done: -1765.76046945 Eh
Zero-point correction 0.381105 Eh
Thermal correction to Energy 0.404833 Eh
Thermal correction to Enthalpy 0.405777 Eh
Thermal correction to Gibbs Free Energy 0.321236 Eh
Sum of electronic and zero-point Energies -1765.379364 Eh
Sum of electronic and thermal Energies -1765.355637 Eh
Sum of electronic and thermal Enthalpies -1765.354693 Eh
Sum of electronic and thermal Free Energies -1765.439233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4715 2.3923 2.2603 4.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4975 -159.9779 -147.5868 -3.3674 -5.6023 5.4560

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