GENERAL INFO

Title: 000064504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 5 O 1
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: -1162.65108915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1611 -6.3134 3.2663 7.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7796 -167.7063 -163.9037 18.4532 6.2564 8.0386

JOB |

Energies

Energy Value Units
SCF Done: -1162.65102728 Eh
Zero-point correction 0.429754 Eh
Thermal correction to Energy 0.452895 Eh
Thermal correction to Enthalpy 0.453839 Eh
Thermal correction to Gibbs Free Energy 0.371722 Eh
Sum of electronic and zero-point Energies -1162.221274 Eh
Sum of electronic and thermal Energies -1162.198132 Eh
Sum of electronic and thermal Enthalpies -1162.197188 Eh
Sum of electronic and thermal Free Energies -1162.279305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0818 6.4885 -2.9334 7.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8094 -169.7558 -163.4902 -18.4652 -6.2914 7.2328

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