GENERAL INFO

Title: 000260983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N5O
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: -1161.57631748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3547 0.7376 -0.8806 1.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6774 -143.3855 -162.2263 -2.6283 -2.5770 5.5840

JOB |

Energies

Energy Value Units
SCF Done: -1161.57634199 Eh
Zero-point correction 0.403582 Eh
Thermal correction to Energy 0.428560 Eh
Thermal correction to Enthalpy 0.429504 Eh
Thermal correction to Gibbs Free Energy 0.348590 Eh
Sum of electronic and zero-point Energies -1161.172760 Eh
Sum of electronic and thermal Energies -1161.147782 Eh
Sum of electronic and thermal Enthalpies -1161.146837 Eh
Sum of electronic and thermal Free Energies -1161.227752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2152 -0.7295 0.9312 1.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1061 -142.3679 -162.7838 3.4270 0.2358 4.6805

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