GENERAL INFO

Title: 000246843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151400
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: -1718.37970387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9200 -125.9866 -134.1385 -0.9439 0.0046 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1718.37964410 Eh
Zero-point correction 0.210975 Eh
Thermal correction to Energy 0.228921 Eh
Thermal correction to Enthalpy 0.229866 Eh
Thermal correction to Gibbs Free Energy 0.160000 Eh
Sum of electronic and zero-point Energies -1718.168669 Eh
Sum of electronic and thermal Energies -1718.150723 Eh
Sum of electronic and thermal Enthalpies -1718.149778 Eh
Sum of electronic and thermal Free Energies -1718.219644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8538 -126.0608 -134.1376 -1.3249 0.0014 0.0121

Report data Creative Commons License
This HTML file Creative Commons License