GENERAL INFO

Title: 000028364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 2 N 1 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: -1551.27573954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9979 1.5775 -0.0007 5.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1606 -103.6431 -111.2444 11.9316 -0.0009 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1551.27577488 Eh
Zero-point correction 0.221908 Eh
Thermal correction to Energy 0.236633 Eh
Thermal correction to Enthalpy 0.237577 Eh
Thermal correction to Gibbs Free Energy 0.180178 Eh
Sum of electronic and zero-point Energies -1551.053867 Eh
Sum of electronic and thermal Energies -1551.039142 Eh
Sum of electronic and thermal Enthalpies -1551.038198 Eh
Sum of electronic and thermal Free Energies -1551.095597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0640 -1.3495 0.0007 5.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9248 -102.0686 -111.2444 -10.5044 0.0002 0.0018

Report data Creative Commons License
This HTML file Creative Commons License