GENERAL INFO

Title: 000260105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H9Cl2NO2
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: -1891.48386297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9438 -1.2609 -0.0010 3.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1063 -151.4043 -160.0501 -13.9715 -0.0089 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1891.48386459 Eh
Zero-point correction 0.232646 Eh
Thermal correction to Energy 0.251241 Eh
Thermal correction to Enthalpy 0.252185 Eh
Thermal correction to Gibbs Free Energy 0.185266 Eh
Sum of electronic and zero-point Energies -1891.251218 Eh
Sum of electronic and thermal Energies -1891.232623 Eh
Sum of electronic and thermal Enthalpies -1891.231679 Eh
Sum of electronic and thermal Free Energies -1891.298599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9171 -1.3220 -0.0010 3.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7706 -150.9504 -160.0499 -14.5679 -0.0098 -0.0037

Report data Creative Commons License
This HTML file Creative Commons License