GENERAL INFO

Title: 000055552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 3 N 3 O 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: -2547.00195167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9305 0.3796 -0.2752 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7401 -207.3037 -196.5589 -5.6587 8.6463 -7.0404

JOB |

Energies

Energy Value Units
SCF Done: -2547.00185638 Eh
Zero-point correction 0.443039 Eh
Thermal correction to Energy 0.472029 Eh
Thermal correction to Enthalpy 0.472973 Eh
Thermal correction to Gibbs Free Energy 0.376700 Eh
Sum of electronic and zero-point Energies -2546.558818 Eh
Sum of electronic and thermal Energies -2546.529827 Eh
Sum of electronic and thermal Enthalpies -2546.528883 Eh
Sum of electronic and thermal Free Energies -2546.625157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7604 -0.9103 0.1461 1.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2421 -214.4575 -190.8380 6.7840 -3.8289 1.5363

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