GENERAL INFO

Title: 000048344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1178.31489147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0765 0.4219 -1.1779 3.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7483 -120.2540 -126.0702 -1.0202 4.5542 -1.3130

JOB |

Energies

Energy Value Units
SCF Done: -1178.31488931 Eh
Zero-point correction 0.410199 Eh
Thermal correction to Energy 0.433066 Eh
Thermal correction to Enthalpy 0.434010 Eh
Thermal correction to Gibbs Free Energy 0.356949 Eh
Sum of electronic and zero-point Energies -1177.904691 Eh
Sum of electronic and thermal Energies -1177.881824 Eh
Sum of electronic and thermal Enthalpies -1177.880879 Eh
Sum of electronic and thermal Free Energies -1177.957941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1651 0.2097 0.9851 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2484 -119.9369 -126.0748 -1.3564 3.1991 0.6746

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