GENERAL INFO

Title: 000296728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2N2
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: -1645.30973026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8987 0.4101 0.5865 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5330 -129.1697 -131.2823 6.2139 1.9158 -5.8302

JOB |

Energies

Energy Value Units
SCF Done: -1645.30977297 Eh
Zero-point correction 0.235811 Eh
Thermal correction to Energy 0.252527 Eh
Thermal correction to Enthalpy 0.253471 Eh
Thermal correction to Gibbs Free Energy 0.188429 Eh
Sum of electronic and zero-point Energies -1645.073962 Eh
Sum of electronic and thermal Energies -1645.057246 Eh
Sum of electronic and thermal Enthalpies -1645.056302 Eh
Sum of electronic and thermal Free Energies -1645.121344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8076 -0.9708 0.5172 3.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1801 -131.6466 -127.0523 7.5773 -0.7794 4.6941

Report data Creative Commons License
This HTML file Creative Commons License