GENERAL INFO

Title: 000159670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 3 O 1
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: -1360.43879411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0224 -3.9866 -2.1152 4.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3725 -137.4088 -139.3123 11.4555 4.0731 -2.0843

JOB |

Energies

Energy Value Units
SCF Done: -1360.43878796 Eh
Zero-point correction 0.383367 Eh
Thermal correction to Energy 0.406449 Eh
Thermal correction to Enthalpy 0.407393 Eh
Thermal correction to Gibbs Free Energy 0.326993 Eh
Sum of electronic and zero-point Energies -1360.055421 Eh
Sum of electronic and thermal Energies -1360.032339 Eh
Sum of electronic and thermal Enthalpies -1360.031395 Eh
Sum of electronic and thermal Free Energies -1360.111795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2363 -4.4302 -0.5064 4.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6260 -142.1093 -137.6103 15.0780 -0.8291 -1.5187

Report data Creative Commons License
This HTML file Creative Commons License