GENERAL INFO

Title: 000270660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2NO2
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: -1663.03849079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0139 -0.0082 -1.4699 5.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8886 -127.5363 -119.8592 0.0296 5.4186 0.0422

JOB |

Energies

Energy Value Units
SCF Done: -1663.03849153 Eh
Zero-point correction 0.193072 Eh
Thermal correction to Energy 0.208742 Eh
Thermal correction to Enthalpy 0.209687 Eh
Thermal correction to Gibbs Free Energy 0.147370 Eh
Sum of electronic and zero-point Energies -1662.845420 Eh
Sum of electronic and thermal Energies -1662.829749 Eh
Sum of electronic and thermal Enthalpies -1662.828805 Eh
Sum of electronic and thermal Free Energies -1662.891122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0180 -0.0014 1.4556 5.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9946 -127.5364 -119.7435 -0.0041 4.4193 -0.0086

Report data Creative Commons License
This HTML file Creative Commons License