GENERAL INFO

Title: 000241450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl2N2O2
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: -1720.74076973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3748 -2.5110 0.7743 5.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0779 -156.0590 -131.3808 6.8205 -1.9651 2.7757

JOB |

Energies

Energy Value Units
SCF Done: -1720.74075914 Eh
Zero-point correction 0.254803 Eh
Thermal correction to Energy 0.275083 Eh
Thermal correction to Enthalpy 0.276028 Eh
Thermal correction to Gibbs Free Energy 0.201750 Eh
Sum of electronic and zero-point Energies -1720.485956 Eh
Sum of electronic and thermal Energies -1720.465676 Eh
Sum of electronic and thermal Enthalpies -1720.464731 Eh
Sum of electronic and thermal Free Energies -1720.539009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4788 -2.3393 -0.7135 5.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4217 -155.1138 -131.2246 -8.6913 -2.0315 -2.5825

Report data Creative Commons License
This HTML file Creative Commons License