GENERAL INFO

Title: 000285771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179078
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: -1765.77407654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2199 3.2002 0.3859 3.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0368 -167.9217 -130.1322 -16.9134 -0.7664 0.1970

JOB |

Energies

Energy Value Units
SCF Done: -1765.77405203 Eh
Zero-point correction 0.382567 Eh
Thermal correction to Energy 0.403874 Eh
Thermal correction to Enthalpy 0.404818 Eh
Thermal correction to Gibbs Free Energy 0.327474 Eh
Sum of electronic and zero-point Energies -1765.391485 Eh
Sum of electronic and thermal Energies -1765.370178 Eh
Sum of electronic and thermal Enthalpies -1765.369234 Eh
Sum of electronic and thermal Free Energies -1765.446578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9196 2.6035 0.1062 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6505 -160.1241 -130.9783 15.9679 2.9549 -4.6552

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