GENERAL INFO

Title: 000017809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 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: -1184.99334336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1836 -1.3343 -0.0004 3.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6676 -90.2884 -119.3609 21.9143 -0.0005 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1184.99335541 Eh
Zero-point correction 0.237112 Eh
Thermal correction to Energy 0.253539 Eh
Thermal correction to Enthalpy 0.254483 Eh
Thermal correction to Gibbs Free Energy 0.191069 Eh
Sum of electronic and zero-point Energies -1184.756243 Eh
Sum of electronic and thermal Energies -1184.739817 Eh
Sum of electronic and thermal Enthalpies -1184.738873 Eh
Sum of electronic and thermal Free Energies -1184.802286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2119 1.2648 -0.0004 3.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0841 -89.0020 -119.3609 20.2282 0.0012 -0.0023

Report data Creative Commons License
This HTML file Creative Commons License