GENERAL INFO

Title: 000260670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO2
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: -1701.18180683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0994 1.7842 0.0010 5.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5517 -138.5095 -130.7279 6.1454 0.0096 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1701.18179462 Eh
Zero-point correction 0.200465 Eh
Thermal correction to Energy 0.216944 Eh
Thermal correction to Enthalpy 0.217888 Eh
Thermal correction to Gibbs Free Energy 0.155160 Eh
Sum of electronic and zero-point Energies -1700.981329 Eh
Sum of electronic and thermal Energies -1700.964851 Eh
Sum of electronic and thermal Enthalpies -1700.963907 Eh
Sum of electronic and thermal Free Energies -1701.026635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9094 -2.2543 0.0003 5.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2618 -139.2548 -130.7275 3.4261 0.0003 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License