GENERAL INFO

Title: 000257465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl2N2O3
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: -1757.86514593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1076 -0.1537 0.3756 0.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5208 -123.9706 -143.7362 7.1444 -1.1334 3.3394

JOB |

Energies

Energy Value Units
SCF Done: -1757.86512686 Eh
Zero-point correction 0.252847 Eh
Thermal correction to Energy 0.273056 Eh
Thermal correction to Enthalpy 0.274000 Eh
Thermal correction to Gibbs Free Energy 0.200646 Eh
Sum of electronic and zero-point Energies -1757.612279 Eh
Sum of electronic and thermal Energies -1757.592071 Eh
Sum of electronic and thermal Enthalpies -1757.591126 Eh
Sum of electronic and thermal Free Energies -1757.664481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1869 -0.0340 0.3748 0.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3335 -124.8580 -140.1061 4.6166 7.4553 7.0159

Report data Creative Commons License
This HTML file Creative Commons License