GENERAL INFO

Title: 000059571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 Cl 2 N 1 O 2
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: -1674.99786907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2765 0.5777 -0.4953 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3981 -130.3201 -152.8294 2.2056 -0.0251 5.5291

JOB |

Energies

Energy Value Units
SCF Done: -1674.99783143 Eh
Zero-point correction 0.415447 Eh
Thermal correction to Energy 0.440823 Eh
Thermal correction to Enthalpy 0.441767 Eh
Thermal correction to Gibbs Free Energy 0.352260 Eh
Sum of electronic and zero-point Energies -1674.582385 Eh
Sum of electronic and thermal Energies -1674.557009 Eh
Sum of electronic and thermal Enthalpies -1674.556065 Eh
Sum of electronic and thermal Free Energies -1674.645571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2228 -0.7573 0.5960 3.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4375 -147.7527 -135.0208 -1.5980 -0.1146 10.9633

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