GENERAL INFO

Title: 000249741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17Cl2NO
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: -1554.68360806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3689 -1.3794 -1.0289 3.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9956 -129.7951 -112.6756 -5.8204 0.6955 -10.6979

JOB |

Energies

Energy Value Units
SCF Done: -1554.68361584 Eh
Zero-point correction 0.272898 Eh
Thermal correction to Energy 0.291023 Eh
Thermal correction to Enthalpy 0.291967 Eh
Thermal correction to Gibbs Free Energy 0.223763 Eh
Sum of electronic and zero-point Energies -1554.410718 Eh
Sum of electronic and thermal Energies -1554.392593 Eh
Sum of electronic and thermal Enthalpies -1554.391649 Eh
Sum of electronic and thermal Free Energies -1554.459853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3451 1.4241 1.0470 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2741 -129.6541 -114.1200 5.8282 -0.9187 -11.8482

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