GENERAL INFO

Title: 000035966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 Cl 1 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: -1140.29797742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2036 0.5013 -2.3189 2.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4214 -117.8471 -125.5450 -0.3963 -1.4573 1.2684

JOB |

Energies

Energy Value Units
SCF Done: -1140.29796444 Eh
Zero-point correction 0.411807 Eh
Thermal correction to Energy 0.430042 Eh
Thermal correction to Enthalpy 0.430986 Eh
Thermal correction to Gibbs Free Energy 0.366315 Eh
Sum of electronic and zero-point Energies -1139.886158 Eh
Sum of electronic and thermal Energies -1139.867922 Eh
Sum of electronic and thermal Enthalpies -1139.866978 Eh
Sum of electronic and thermal Free Energies -1139.931649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2887 -2.2944 -0.5697 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5830 -124.2750 -118.2688 1.6409 1.1956 -2.0677

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