GENERAL INFO

Title: 000183782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 Cl 1 N 2 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: -1459.99970453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3174 -3.2155 0.1331 3.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5534 -153.2928 -154.5034 -15.7200 -1.8658 -8.1388

JOB |

Energies

Energy Value Units
SCF Done: -1459.99983695 Eh
Zero-point correction 0.449304 Eh
Thermal correction to Energy 0.475358 Eh
Thermal correction to Enthalpy 0.476302 Eh
Thermal correction to Gibbs Free Energy 0.389770 Eh
Sum of electronic and zero-point Energies -1459.550533 Eh
Sum of electronic and thermal Energies -1459.524479 Eh
Sum of electronic and thermal Enthalpies -1459.523535 Eh
Sum of electronic and thermal Free Energies -1459.610067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2845 2.7113 1.7588 3.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3207 -161.4268 -146.8056 -13.8460 -6.2394 4.5292

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