GENERAL INFO

Title: 000086211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1398.48943090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0740 -2.5220 -0.4755 4.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0236 -151.0378 -150.5504 -6.1787 -4.3379 -0.1409

JOB |

Energies

Energy Value Units
SCF Done: -1398.48939444 Eh
Zero-point correction 0.389052 Eh
Thermal correction to Energy 0.411782 Eh
Thermal correction to Enthalpy 0.412726 Eh
Thermal correction to Gibbs Free Energy 0.334350 Eh
Sum of electronic and zero-point Energies -1398.100342 Eh
Sum of electronic and thermal Energies -1398.077613 Eh
Sum of electronic and thermal Enthalpies -1398.076669 Eh
Sum of electronic and thermal Free Energies -1398.155045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8193 -2.7913 0.5433 4.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1902 -150.5078 -150.2716 5.8130 -4.0690 -0.3744

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