GENERAL INFO

Title: 000271948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl2N2O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1796.62177054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7783 2.2790 3.0496 6.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8519 -142.0030 -150.4292 -6.0929 -12.1288 -3.3005

JOB |

Energies

Energy Value Units
SCF Done: -1796.62172901 Eh
Zero-point correction 0.251874 Eh
Thermal correction to Energy 0.271364 Eh
Thermal correction to Enthalpy 0.272308 Eh
Thermal correction to Gibbs Free Energy 0.200742 Eh
Sum of electronic and zero-point Energies -1796.369855 Eh
Sum of electronic and thermal Energies -1796.350365 Eh
Sum of electronic and thermal Enthalpies -1796.349421 Eh
Sum of electronic and thermal Free Energies -1796.420987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5919 3.6199 1.7701 6.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5734 -144.7770 -147.3819 -12.5509 -10.3012 -5.2801

Report data Creative Commons License
This HTML file Creative Commons License