GENERAL INFO

Title: 000263561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl2N2O2
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: -1834.99935459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.0831 0.0000 3.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6841 -161.1928 -150.0753 0.0008 -0.0049 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1834.99935459 Eh
Zero-point correction 0.272150 Eh
Thermal correction to Energy 0.292142 Eh
Thermal correction to Enthalpy 0.293087 Eh
Thermal correction to Gibbs Free Energy 0.222068 Eh
Sum of electronic and zero-point Energies -1834.727205 Eh
Sum of electronic and thermal Energies -1834.707212 Eh
Sum of electronic and thermal Enthalpies -1834.706268 Eh
Sum of electronic and thermal Free Energies -1834.777287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.0831 0.0000 3.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6840 -162.6293 -150.0753 0.0012 -0.0049 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License