GENERAL INFO

Title: 000243741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl2NO
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: -1705.61231964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2775 1.5017 0.3903 3.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6802 -137.1190 -123.7206 8.0545 1.2947 3.0285

JOB |

Energies

Energy Value Units
SCF Done: -1705.61228696 Eh
Zero-point correction 0.272007 Eh
Thermal correction to Energy 0.292185 Eh
Thermal correction to Enthalpy 0.293129 Eh
Thermal correction to Gibbs Free Energy 0.220137 Eh
Sum of electronic and zero-point Energies -1705.340280 Eh
Sum of electronic and thermal Energies -1705.320102 Eh
Sum of electronic and thermal Enthalpies -1705.319158 Eh
Sum of electronic and thermal Free Energies -1705.392150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4281 0.7525 -0.9124 3.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1792 -125.0447 -133.9927 2.3650 -5.3506 5.5019

Report data Creative Commons License
This HTML file Creative Commons License