GENERAL INFO

Title: 000134222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1381.26136416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1500 0.3743 -0.6702 4.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6765 -130.7342 -141.3331 -2.1504 -7.5648 -1.6400

JOB |

Energies

Energy Value Units
SCF Done: -1381.26143296 Eh
Zero-point correction 0.379017 Eh
Thermal correction to Energy 0.401078 Eh
Thermal correction to Enthalpy 0.402022 Eh
Thermal correction to Gibbs Free Energy 0.326636 Eh
Sum of electronic and zero-point Energies -1380.882416 Eh
Sum of electronic and thermal Energies -1380.860355 Eh
Sum of electronic and thermal Enthalpies -1380.859411 Eh
Sum of electronic and thermal Free Energies -1380.934797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2055 -0.1307 -0.3302 4.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9910 -131.1096 -140.0244 -3.8747 6.7005 2.1029

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