GENERAL INFO

Title: 000183906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 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: -1683.71107346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8806 0.0000 0.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9329 -123.2113 -136.8087 -0.0004 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1683.71107347 Eh
Zero-point correction 0.256407 Eh
Thermal correction to Energy 0.275994 Eh
Thermal correction to Enthalpy 0.276939 Eh
Thermal correction to Gibbs Free Energy 0.206094 Eh
Sum of electronic and zero-point Energies -1683.454666 Eh
Sum of electronic and thermal Energies -1683.435079 Eh
Sum of electronic and thermal Enthalpies -1683.434135 Eh
Sum of electronic and thermal Free Energies -1683.504979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.8806 0.0000 0.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9329 -123.6053 -136.8087 -0.0001 -0.0006 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License