GENERAL INFO

Title: 000001687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 1 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: -1403.28386516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9569 -0.0844 1.0719 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9056 -159.7043 -141.2882 -10.1279 -2.1698 -0.5694

JOB |

Energies

Energy Value Units
SCF Done: -1403.28381730 Eh
Zero-point correction 0.398594 Eh
Thermal correction to Energy 0.420091 Eh
Thermal correction to Enthalpy 0.421035 Eh
Thermal correction to Gibbs Free Energy 0.344689 Eh
Sum of electronic and zero-point Energies -1402.885224 Eh
Sum of electronic and thermal Energies -1402.863726 Eh
Sum of electronic and thermal Enthalpies -1402.862782 Eh
Sum of electronic and thermal Free Energies -1402.939128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9260 0.2272 1.1063 2.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7934 -158.3555 -142.0837 -10.4540 0.3842 3.3901

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