GENERAL INFO

Title: 000258528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2O2
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: -1718.36968973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3189 -0.9585 -0.6260 2.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0916 -131.4572 -133.9036 -8.5817 4.1606 4.2261

JOB |

Energies

Energy Value Units
SCF Done: -1718.36968678 Eh
Zero-point correction 0.210812 Eh
Thermal correction to Energy 0.228754 Eh
Thermal correction to Enthalpy 0.229698 Eh
Thermal correction to Gibbs Free Energy 0.160876 Eh
Sum of electronic and zero-point Energies -1718.158875 Eh
Sum of electronic and thermal Energies -1718.140933 Eh
Sum of electronic and thermal Enthalpies -1718.139989 Eh
Sum of electronic and thermal Free Energies -1718.208811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3359 -0.9797 0.5211 2.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0692 -130.9327 -134.4771 7.5211 4.0749 -4.3899

Report data Creative Commons License
This HTML file Creative Commons License