GENERAL INFO

Title: 000285773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26Cl2N2O
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: -1766.97210517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -0.4032 -3.2760 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5413 -153.7464 -148.0883 -2.8242 -16.0088 -2.1355

JOB |

Energies

Energy Value Units
SCF Done: -1766.97203638 Eh
Zero-point correction 0.402660 Eh
Thermal correction to Energy 0.427697 Eh
Thermal correction to Enthalpy 0.428641 Eh
Thermal correction to Gibbs Free Energy 0.341711 Eh
Sum of electronic and zero-point Energies -1766.569376 Eh
Sum of electronic and thermal Energies -1766.544339 Eh
Sum of electronic and thermal Enthalpies -1766.543395 Eh
Sum of electronic and thermal Free Energies -1766.630325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1654 -0.6159 3.2399 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4043 -153.0395 -148.1898 2.6735 -17.3383 -0.6966

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