GENERAL INFO

Title: 000092416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 3 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: -1317.81137198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6594 0.4889 -2.4507 2.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5241 -136.7932 -118.6206 -3.1565 -6.8228 -3.5232

JOB |

Energies

Energy Value Units
SCF Done: -1317.81135349 Eh
Zero-point correction 0.300667 Eh
Thermal correction to Energy 0.320495 Eh
Thermal correction to Enthalpy 0.321439 Eh
Thermal correction to Gibbs Free Energy 0.249718 Eh
Sum of electronic and zero-point Energies -1317.510687 Eh
Sum of electronic and thermal Energies -1317.490858 Eh
Sum of electronic and thermal Enthalpies -1317.489914 Eh
Sum of electronic and thermal Free Energies -1317.561635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5730 -0.7846 2.3953 2.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8865 -134.9668 -118.9046 1.8119 6.9915 -4.7266

Report data Creative Commons License
This HTML file Creative Commons License