GENERAL INFO

Title: 000071342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1473.63832972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2140 -6.6167 -2.7931 7.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6266 -156.4952 -150.6130 -18.3263 -3.2148 1.2158

JOB |

Energies

Energy Value Units
SCF Done: -1473.63824246 Eh
Zero-point correction 0.397024 Eh
Thermal correction to Energy 0.420011 Eh
Thermal correction to Enthalpy 0.420956 Eh
Thermal correction to Gibbs Free Energy 0.341643 Eh
Sum of electronic and zero-point Energies -1473.241219 Eh
Sum of electronic and thermal Energies -1473.218231 Eh
Sum of electronic and thermal Enthalpies -1473.217287 Eh
Sum of electronic and thermal Free Energies -1473.296600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8803 7.2818 1.6374 7.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2749 -145.6103 -151.1587 20.9451 -1.2674 1.3733

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