GENERAL INFO

Title: 000186125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 O 2
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: -1186.45976352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4051 -0.0667 0.0921 0.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1738 -112.9290 -108.8896 -5.1234 1.1963 -0.5877

JOB |

Energies

Energy Value Units
SCF Done: -1186.45975509 Eh
Zero-point correction 0.271803 Eh
Thermal correction to Energy 0.291583 Eh
Thermal correction to Enthalpy 0.292527 Eh
Thermal correction to Gibbs Free Energy 0.221203 Eh
Sum of electronic and zero-point Energies -1186.187953 Eh
Sum of electronic and thermal Energies -1186.168172 Eh
Sum of electronic and thermal Enthalpies -1186.167228 Eh
Sum of electronic and thermal Free Energies -1186.238553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4058 0.0628 0.0918 0.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6943 -112.0922 -109.1742 -6.9666 0.7632 1.0297

Report data Creative Commons License
This HTML file Creative Commons License