GENERAL INFO

Title: 000055417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37125
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: -1436.53826613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1408 -2.3064 -0.4426 6.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5310 -134.5875 -158.5437 -0.8049 4.2531 0.8305

JOB |

Energies

Energy Value Units
SCF Done: -1436.53826254 Eh
Zero-point correction 0.396323 Eh
Thermal correction to Energy 0.419799 Eh
Thermal correction to Enthalpy 0.420743 Eh
Thermal correction to Gibbs Free Energy 0.339184 Eh
Sum of electronic and zero-point Energies -1436.141939 Eh
Sum of electronic and thermal Energies -1436.118464 Eh
Sum of electronic and thermal Enthalpies -1436.117520 Eh
Sum of electronic and thermal Free Energies -1436.199079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1629 2.2241 -0.5481 6.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5614 -134.5822 -158.4061 0.3559 -4.5325 -1.2374

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