GENERAL INFO

Title: 000180577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 N 2 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: -1259.02034497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6011 -6.6562 0.9584 7.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0961 -118.0933 -116.7975 7.6699 1.5965 -1.3706

JOB |

Energies

Energy Value Units
SCF Done: -1259.02034071 Eh
Zero-point correction 0.220893 Eh
Thermal correction to Energy 0.237472 Eh
Thermal correction to Enthalpy 0.238416 Eh
Thermal correction to Gibbs Free Energy 0.173639 Eh
Sum of electronic and zero-point Energies -1258.799447 Eh
Sum of electronic and thermal Energies -1258.782869 Eh
Sum of electronic and thermal Enthalpies -1258.781925 Eh
Sum of electronic and thermal Free Energies -1258.846702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6238 -6.6097 -1.1703 7.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6886 -118.6463 -116.6161 -10.8164 0.7460 1.0949

Report data Creative Commons License
This HTML file Creative Commons License