GENERAL INFO

Title: 000218268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19Cl2NO
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: -1517.71097114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8963 1.6338 -3.0241 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1297 -119.6286 -112.7921 -7.7685 -0.6379 5.4970

JOB |

Energies

Energy Value Units
SCF Done: -1517.71095662 Eh
Zero-point correction 0.288655 Eh
Thermal correction to Energy 0.306857 Eh
Thermal correction to Enthalpy 0.307801 Eh
Thermal correction to Gibbs Free Energy 0.238172 Eh
Sum of electronic and zero-point Energies -1517.422302 Eh
Sum of electronic and thermal Energies -1517.404099 Eh
Sum of electronic and thermal Enthalpies -1517.403155 Eh
Sum of electronic and thermal Free Energies -1517.472785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6209 -3.0119 -1.9272 3.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5094 -118.5884 -108.9943 -8.3839 0.6897 -1.8946

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