GENERAL INFO

Title: 000178292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1436.59650451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2816 0.1452 -0.0127 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4276 -150.3752 -135.4424 -0.3048 -3.5472 5.9233

JOB |

Energies

Energy Value Units
SCF Done: -1436.59648818 Eh
Zero-point correction 0.393511 Eh
Thermal correction to Energy 0.418647 Eh
Thermal correction to Enthalpy 0.419591 Eh
Thermal correction to Gibbs Free Energy 0.335989 Eh
Sum of electronic and zero-point Energies -1436.202977 Eh
Sum of electronic and thermal Energies -1436.177841 Eh
Sum of electronic and thermal Enthalpies -1436.176897 Eh
Sum of electronic and thermal Free Energies -1436.260499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2333 0.2230 -0.6256 4.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8078 -150.0493 -137.2780 0.7941 -5.9580 -6.1216

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