GENERAL INFO

Title: 000049441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1249.97069597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3173 3.8586 -1.7868 4.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6680 -82.6355 -76.7900 -3.0909 -5.0128 0.7644

JOB |

Energies

Energy Value Units
SCF Done: -1249.97070923 Eh
Zero-point correction 0.212484 Eh
Thermal correction to Energy 0.225786 Eh
Thermal correction to Enthalpy 0.226731 Eh
Thermal correction to Gibbs Free Energy 0.169226 Eh
Sum of electronic and zero-point Energies -1249.758225 Eh
Sum of electronic and thermal Energies -1249.744923 Eh
Sum of electronic and thermal Enthalpies -1249.743979 Eh
Sum of electronic and thermal Free Energies -1249.801483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1286 4.0707 1.2647 4.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8044 -79.7161 -75.6332 2.0073 -3.7841 0.2226

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