GENERAL INFO

Title: 000285980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27ClN6O3
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: -1904.93840498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3066 -2.3590 0.9969 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2407 -190.9683 -199.2941 0.9286 19.2326 6.2452

JOB |

Energies

Energy Value Units
SCF Done: -1904.93840120 Eh
Zero-point correction 0.475595 Eh
Thermal correction to Energy 0.507313 Eh
Thermal correction to Enthalpy 0.508258 Eh
Thermal correction to Gibbs Free Energy 0.408891 Eh
Sum of electronic and zero-point Energies -1904.462806 Eh
Sum of electronic and thermal Energies -1904.431088 Eh
Sum of electronic and thermal Enthalpies -1904.430144 Eh
Sum of electronic and thermal Free Energies -1904.529510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2355 2.4036 -0.9058 2.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4810 -190.9088 -198.3617 -1.2570 -19.1765 5.7358

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