GENERAL INFO

Title: 000241458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146495
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: -1554.64904731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1286 -1.1783 -0.0586 5.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6129 -120.2812 -117.5109 -4.3682 -2.8308 -2.8432

JOB |

Energies

Energy Value Units
SCF Done: -1554.64896304 Eh
Zero-point correction 0.274864 Eh
Thermal correction to Energy 0.291820 Eh
Thermal correction to Enthalpy 0.292764 Eh
Thermal correction to Gibbs Free Energy 0.228039 Eh
Sum of electronic and zero-point Energies -1554.374099 Eh
Sum of electronic and thermal Energies -1554.357143 Eh
Sum of electronic and thermal Enthalpies -1554.356199 Eh
Sum of electronic and thermal Free Energies -1554.420924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0735 -1.2110 -0.6990 5.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1304 -121.3064 -115.7567 5.9785 0.9299 -0.5445

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