GENERAL INFO

Title: 000189363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 5
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: -1394.71701052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1725 3.9231 2.0880 4.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9449 -151.2866 -139.8558 14.0304 1.3603 -2.7770

JOB |

Energies

Energy Value Units
SCF Done: -1394.71700933 Eh
Zero-point correction 0.387975 Eh
Thermal correction to Energy 0.411832 Eh
Thermal correction to Enthalpy 0.412776 Eh
Thermal correction to Gibbs Free Energy 0.333089 Eh
Sum of electronic and zero-point Energies -1394.329034 Eh
Sum of electronic and thermal Energies -1394.305178 Eh
Sum of electronic and thermal Enthalpies -1394.304233 Eh
Sum of electronic and thermal Free Energies -1394.383920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4523 -3.9168 1.7645 4.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6074 -148.7686 -139.5347 13.7434 -0.2380 1.3639

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