GENERAL INFO

Title: 000207230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23ClN2O2
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: -1380.34076167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 -0.8188 0.9554 1.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5710 -134.5366 -139.6911 2.6061 3.9350 0.4207

JOB |

Energies

Energy Value Units
SCF Done: -1380.34068035 Eh
Zero-point correction 0.374367 Eh
Thermal correction to Energy 0.395347 Eh
Thermal correction to Enthalpy 0.396291 Eh
Thermal correction to Gibbs Free Energy 0.322537 Eh
Sum of electronic and zero-point Energies -1379.966314 Eh
Sum of electronic and thermal Energies -1379.945333 Eh
Sum of electronic and thermal Enthalpies -1379.944389 Eh
Sum of electronic and thermal Free Energies -1380.018143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0680 -0.1811 -1.2454 1.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2015 -135.0139 -138.7488 -4.9543 2.4259 2.2302

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