GENERAL INFO

Title: 000212751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125228
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: -1766.95744531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3740 -2.3083 3.2887 4.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2928 -161.5010 -140.9709 6.3264 4.3052 5.2596

JOB |

Energies

Energy Value Units
SCF Done: -1766.95749816 Eh
Zero-point correction 0.401526 Eh
Thermal correction to Energy 0.426418 Eh
Thermal correction to Enthalpy 0.427362 Eh
Thermal correction to Gibbs Free Energy 0.344961 Eh
Sum of electronic and zero-point Energies -1766.555972 Eh
Sum of electronic and thermal Energies -1766.531080 Eh
Sum of electronic and thermal Enthalpies -1766.530136 Eh
Sum of electronic and thermal Free Energies -1766.612538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8168 0.0437 -3.8383 4.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7666 -149.7439 -151.8358 -6.0057 0.8442 13.2466

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