GENERAL INFO

Title: 000289786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl2N
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: -1667.40860356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8477 5.3596 1.5454 5.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6338 -129.8413 -141.8407 9.1485 0.5012 3.0368

JOB |

Energies

Energy Value Units
SCF Done: -1667.40857295 Eh
Zero-point correction 0.252974 Eh
Thermal correction to Energy 0.271249 Eh
Thermal correction to Enthalpy 0.272194 Eh
Thermal correction to Gibbs Free Energy 0.203839 Eh
Sum of electronic and zero-point Energies -1667.155599 Eh
Sum of electronic and thermal Energies -1667.137324 Eh
Sum of electronic and thermal Enthalpies -1667.136379 Eh
Sum of electronic and thermal Free Energies -1667.204734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9001 5.5698 -0.0109 5.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4692 -124.2854 -142.6627 -8.0871 -0.1089 -0.0175

Report data Creative Commons License
This HTML file Creative Commons License