GENERAL INFO

Title: 000259261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15Cl2NO
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: -1439.30909132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6587 -0.1518 1.8751 3.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3641 -100.5768 -100.0869 -0.0431 -0.8835 -3.0554

JOB |

Energies

Energy Value Units
SCF Done: -1439.30900614 Eh
Zero-point correction 0.237446 Eh
Thermal correction to Energy 0.251409 Eh
Thermal correction to Enthalpy 0.252353 Eh
Thermal correction to Gibbs Free Energy 0.192011 Eh
Sum of electronic and zero-point Energies -1439.071560 Eh
Sum of electronic and thermal Energies -1439.057597 Eh
Sum of electronic and thermal Enthalpies -1439.056653 Eh
Sum of electronic and thermal Free Energies -1439.116995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3077 -0.4498 -2.2537 3.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9286 -99.2416 -102.7187 -0.1682 -0.0885 2.9845

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