GENERAL INFO

Title: 000029347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 Cl 1 N 1 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: -1364.28574206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4905 -1.6877 2.2831 4.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8434 -139.1494 -142.1121 2.2990 0.6925 1.5509

JOB |

Energies

Energy Value Units
SCF Done: -1364.28574391 Eh
Zero-point correction 0.385824 Eh
Thermal correction to Energy 0.406906 Eh
Thermal correction to Enthalpy 0.407850 Eh
Thermal correction to Gibbs Free Energy 0.334333 Eh
Sum of electronic and zero-point Energies -1363.899920 Eh
Sum of electronic and thermal Energies -1363.878838 Eh
Sum of electronic and thermal Enthalpies -1363.877894 Eh
Sum of electronic and thermal Free Energies -1363.951411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5084 1.5726 2.3370 4.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9553 -139.2423 -142.4136 3.0390 -0.4332 -1.5482

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