GENERAL INFO

Title: 000122668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 6 O 2
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: -1291.86053055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3994 -2.7525 3.9787 5.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3192 -173.2357 -175.6703 11.6469 -6.4168 11.0881

JOB |

Energies

Energy Value Units
SCF Done: -1291.86052228 Eh
Zero-point correction 0.423895 Eh
Thermal correction to Energy 0.451539 Eh
Thermal correction to Enthalpy 0.452483 Eh
Thermal correction to Gibbs Free Energy 0.363429 Eh
Sum of electronic and zero-point Energies -1291.436628 Eh
Sum of electronic and thermal Energies -1291.408983 Eh
Sum of electronic and thermal Enthalpies -1291.408039 Eh
Sum of electronic and thermal Free Energies -1291.497093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4727 -2.7352 3.9460 5.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4525 -173.9143 -174.4233 10.7142 -6.3062 10.4210

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