GENERAL INFO

Title: 000148280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 Cl 1 N 3
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: -1401.87170485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7811 1.2777 2.1924 2.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0778 -141.1576 -146.5862 -5.9527 -1.6390 3.5922

JOB |

Energies

Energy Value Units
SCF Done: -1401.87163692 Eh
Zero-point correction 0.443347 Eh
Thermal correction to Energy 0.466523 Eh
Thermal correction to Enthalpy 0.467467 Eh
Thermal correction to Gibbs Free Energy 0.388352 Eh
Sum of electronic and zero-point Energies -1401.428290 Eh
Sum of electronic and thermal Energies -1401.405114 Eh
Sum of electronic and thermal Enthalpies -1401.404170 Eh
Sum of electronic and thermal Free Energies -1401.483285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7152 -1.8227 1.7942 2.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5627 -139.3341 -148.1180 -1.8375 0.1881 -1.6396

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