GENERAL INFO

Title: 000157095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 2 N 2 O 2
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: -1833.64121999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6477 -3.5561 0.0410 9.3504

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6498 -145.3796 -143.2187 17.3112 13.1895 -1.5566

JOB |

Energies

Energy Value Units
SCF Done: -1833.64115036 Eh
Zero-point correction 0.250110 Eh
Thermal correction to Energy 0.270164 Eh
Thermal correction to Enthalpy 0.271108 Eh
Thermal correction to Gibbs Free Energy 0.196723 Eh
Sum of electronic and zero-point Energies -1833.391040 Eh
Sum of electronic and thermal Energies -1833.370987 Eh
Sum of electronic and thermal Enthalpies -1833.370043 Eh
Sum of electronic and thermal Free Energies -1833.444428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7654 3.1805 0.6962 9.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6264 -143.2687 -141.4239 15.3263 -10.9317 0.3717

Report data Creative Commons License
This HTML file Creative Commons License