GENERAL INFO

Title: 000059892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 3 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: -1358.32563012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2466 4.4119 -3.1410 5.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1422 -138.6545 -132.7950 1.2514 -0.0836 0.4024

JOB |

Energies

Energy Value Units
SCF Done: -1358.32562938 Eh
Zero-point correction 0.353255 Eh
Thermal correction to Energy 0.376252 Eh
Thermal correction to Enthalpy 0.377196 Eh
Thermal correction to Gibbs Free Energy 0.296107 Eh
Sum of electronic and zero-point Energies -1357.972375 Eh
Sum of electronic and thermal Energies -1357.949377 Eh
Sum of electronic and thermal Enthalpies -1357.948433 Eh
Sum of electronic and thermal Free Energies -1358.029523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0145 -5.4172 0.2205 5.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3589 -138.8976 -134.6047 2.8692 -1.3949 3.6510

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