GENERAL INFO

Title: 000289758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30ClN5O
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: -1625.63719423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4336 -0.3758 -6.2341 6.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8754 -188.2518 -173.8660 -10.4493 -1.4782 -12.2697

JOB |

Energies

Energy Value Units
SCF Done: -1625.63710682 Eh
Zero-point correction 0.481081 Eh
Thermal correction to Energy 0.511039 Eh
Thermal correction to Enthalpy 0.511983 Eh
Thermal correction to Gibbs Free Energy 0.417755 Eh
Sum of electronic and zero-point Energies -1625.156026 Eh
Sum of electronic and thermal Energies -1625.126068 Eh
Sum of electronic and thermal Enthalpies -1625.125124 Eh
Sum of electronic and thermal Free Energies -1625.219351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1073 2.7959 4.4988 6.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1577 -198.7180 -171.7036 4.9911 0.1784 -5.3618

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