GENERAL INFO

Title: 000028274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 1 N 2 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: -1419.59182174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5994 0.4652 -0.4499 0.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9113 -137.9795 -146.7018 6.6161 -0.4366 1.4278

JOB |

Energies

Energy Value Units
SCF Done: -1419.59181247 Eh
Zero-point correction 0.402245 Eh
Thermal correction to Energy 0.423713 Eh
Thermal correction to Enthalpy 0.424657 Eh
Thermal correction to Gibbs Free Energy 0.350723 Eh
Sum of electronic and zero-point Energies -1419.189567 Eh
Sum of electronic and thermal Energies -1419.168099 Eh
Sum of electronic and thermal Enthalpies -1419.167155 Eh
Sum of electronic and thermal Free Energies -1419.241089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7055 -0.0217 0.5300 0.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2585 -140.6689 -147.2662 0.7367 1.1907 0.0695

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