GENERAL INFO

Title: 000292624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2NO2
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: -1704.68197789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0276 0.7709 2.6593 4.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2274 -125.6598 -129.2500 0.6056 6.7676 3.0743

JOB |

Energies

Energy Value Units
SCF Done: -1704.68201239 Eh
Zero-point correction 0.265455 Eh
Thermal correction to Energy 0.285670 Eh
Thermal correction to Enthalpy 0.286614 Eh
Thermal correction to Gibbs Free Energy 0.213370 Eh
Sum of electronic and zero-point Energies -1704.416558 Eh
Sum of electronic and thermal Energies -1704.396343 Eh
Sum of electronic and thermal Enthalpies -1704.395398 Eh
Sum of electronic and thermal Free Energies -1704.468642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3240 -2.0989 -0.8850 4.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5644 -123.2292 -129.5099 -2.5906 -3.0538 -2.5635

Report data Creative Commons License
This HTML file Creative Commons License