GENERAL INFO

Title: 000014647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 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: -1175.92840216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9421 0.2766 -1.4382 3.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6359 -123.6538 -118.0657 0.8312 -5.6544 0.5562

JOB |

Energies

Energy Value Units
SCF Done: -1175.92842660 Eh
Zero-point correction 0.370086 Eh
Thermal correction to Energy 0.388379 Eh
Thermal correction to Enthalpy 0.389323 Eh
Thermal correction to Gibbs Free Energy 0.324053 Eh
Sum of electronic and zero-point Energies -1175.558341 Eh
Sum of electronic and thermal Energies -1175.540048 Eh
Sum of electronic and thermal Enthalpies -1175.539103 Eh
Sum of electronic and thermal Free Energies -1175.604374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0057 1.3247 -0.0963 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7610 -118.0571 -123.0213 4.3073 -0.5528 -1.8793

Report data Creative Commons License
This HTML file Creative Commons License