GENERAL INFO

Title: 000217314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26ClN3O3
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: -1778.31150836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5745 1.5876 2.0205 6.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8655 -187.6426 -187.8388 -6.7579 -5.6033 -5.5026

JOB |

Energies

Energy Value Units
SCF Done: -1778.31160402 Eh
Zero-point correction 0.455363 Eh
Thermal correction to Energy 0.483983 Eh
Thermal correction to Enthalpy 0.484927 Eh
Thermal correction to Gibbs Free Energy 0.393561 Eh
Sum of electronic and zero-point Energies -1777.856241 Eh
Sum of electronic and thermal Energies -1777.827621 Eh
Sum of electronic and thermal Enthalpies -1777.826677 Eh
Sum of electronic and thermal Free Energies -1777.918043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3959 1.8106 -2.2989 6.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1073 -184.4857 -192.3501 0.3091 -8.0357 5.5366

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