GENERAL INFO

Title: 000029167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 1 N 2 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: -1343.24115328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3791 -1.1046 0.7761 1.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2070 -132.0686 -140.9731 18.2594 4.6912 -2.4000

JOB |

Energies

Energy Value Units
SCF Done: -1343.24111755 Eh
Zero-point correction 0.373683 Eh
Thermal correction to Energy 0.395564 Eh
Thermal correction to Enthalpy 0.396508 Eh
Thermal correction to Gibbs Free Energy 0.320673 Eh
Sum of electronic and zero-point Energies -1342.867435 Eh
Sum of electronic and thermal Energies -1342.845554 Eh
Sum of electronic and thermal Enthalpies -1342.844610 Eh
Sum of electronic and thermal Free Energies -1342.920445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4366 0.9699 0.9126 1.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0023 -128.7877 -140.2558 16.8442 -2.6180 2.2457

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