GENERAL INFO

Title: 000292079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O2
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: -1679.01664044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1191 4.8717 -0.5990 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9465 -121.7989 -120.9357 -18.3874 9.1700 -1.7750

JOB |

Energies

Energy Value Units
SCF Done: -1679.01664220 Eh
Zero-point correction 0.180717 Eh
Thermal correction to Energy 0.197257 Eh
Thermal correction to Enthalpy 0.198201 Eh
Thermal correction to Gibbs Free Energy 0.133429 Eh
Sum of electronic and zero-point Energies -1678.835926 Eh
Sum of electronic and thermal Energies -1678.819385 Eh
Sum of electronic and thermal Enthalpies -1678.818441 Eh
Sum of electronic and thermal Free Energies -1678.883213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0704 4.0321 -2.8178 5.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1685 -119.8036 -123.6626 21.8081 -7.4504 1.6136

Report data Creative Commons License
This HTML file Creative Commons License