GENERAL INFO

Title: 000230124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl2N2O
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: -1607.52666941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3006 -1.7597 -1.0979 3.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2460 -145.6865 -120.2293 -8.3875 2.1096 -0.2346

JOB |

Energies

Energy Value Units
SCF Done: -1607.52658645 Eh
Zero-point correction 0.244473 Eh
Thermal correction to Energy 0.262946 Eh
Thermal correction to Enthalpy 0.263890 Eh
Thermal correction to Gibbs Free Energy 0.192681 Eh
Sum of electronic and zero-point Energies -1607.282114 Eh
Sum of electronic and thermal Energies -1607.263641 Eh
Sum of electronic and thermal Enthalpies -1607.262697 Eh
Sum of electronic and thermal Free Energies -1607.333906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5703 1.4227 -0.9807 3.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6868 -146.9281 -119.9571 -6.0514 -1.4840 -1.0037

Report data Creative Commons License
This HTML file Creative Commons License