GENERAL INFO

Title: 000189564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -1397.03833541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2688 1.1093 1.2863 5.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2374 -136.5300 -145.3261 -11.7339 -4.2497 -0.8280

JOB |

Energies

Energy Value Units
SCF Done: -1397.03835989 Eh
Zero-point correction 0.430653 Eh
Thermal correction to Energy 0.457135 Eh
Thermal correction to Enthalpy 0.458079 Eh
Thermal correction to Gibbs Free Energy 0.369280 Eh
Sum of electronic and zero-point Energies -1396.607707 Eh
Sum of electronic and thermal Energies -1396.581225 Eh
Sum of electronic and thermal Enthalpies -1396.580281 Eh
Sum of electronic and thermal Free Energies -1396.669080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3590 0.8208 1.1168 5.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0320 -134.9452 -144.5245 -8.8110 -1.8687 -2.5164

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