GENERAL INFO

Title: 000184478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 1 N 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: -1345.37020904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0190 -0.9043 -0.1613 4.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7149 -139.0874 -140.1106 4.5665 -1.5720 5.6940

JOB |

Energies

Energy Value Units
SCF Done: -1345.37005150 Eh
Zero-point correction 0.404654 Eh
Thermal correction to Energy 0.426580 Eh
Thermal correction to Enthalpy 0.427524 Eh
Thermal correction to Gibbs Free Energy 0.349241 Eh
Sum of electronic and zero-point Energies -1344.965397 Eh
Sum of electronic and thermal Energies -1344.943472 Eh
Sum of electronic and thermal Enthalpies -1344.942528 Eh
Sum of electronic and thermal Free Energies -1345.020810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0524 -0.6942 0.3031 4.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3074 -139.2546 -139.5002 -3.5155 -1.1602 -5.5410

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