GENERAL INFO

Title: 000059365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 Cl 1 N 3 O 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: -1441.32513500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2096 2.0758 -0.5558 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4339 -157.8714 -150.6983 5.7379 4.5295 0.6433

JOB |

Energies

Energy Value Units
SCF Done: -1441.32512821 Eh
Zero-point correction 0.480324 Eh
Thermal correction to Energy 0.507853 Eh
Thermal correction to Enthalpy 0.508797 Eh
Thermal correction to Gibbs Free Energy 0.418681 Eh
Sum of electronic and zero-point Energies -1440.844804 Eh
Sum of electronic and thermal Energies -1440.817276 Eh
Sum of electronic and thermal Enthalpies -1440.816331 Eh
Sum of electronic and thermal Free Energies -1440.906447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4290 1.7338 -1.2133 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9730 -156.4806 -152.3412 6.1681 3.6665 4.4326

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