GENERAL INFO

Title: 000133634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 Cl 2 N 1
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: -1327.28403726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0245 3.2477 -1.8762 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3905 -96.0999 -87.2639 0.2471 -5.4778 -2.1820

JOB |

Energies

Energy Value Units
SCF Done: -1327.28395993 Eh
Zero-point correction 0.249035 Eh
Thermal correction to Energy 0.262679 Eh
Thermal correction to Enthalpy 0.263623 Eh
Thermal correction to Gibbs Free Energy 0.205973 Eh
Sum of electronic and zero-point Energies -1327.034925 Eh
Sum of electronic and thermal Energies -1327.021281 Eh
Sum of electronic and thermal Enthalpies -1327.020337 Eh
Sum of electronic and thermal Free Energies -1327.077987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7413 -3.3853 -1.9175 4.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0012 -94.2180 -86.3937 -1.0734 4.2243 1.7279

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