GENERAL INFO

Title: 000289653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N5O2
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: -1353.16235013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 0.5062 -2.8588 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4849 -173.9326 -182.5936 -6.7796 2.0558 7.2406

JOB |

Energies

Energy Value Units
SCF Done: -1353.16233363 Eh
Zero-point correction 0.472689 Eh
Thermal correction to Energy 0.500732 Eh
Thermal correction to Enthalpy 0.501676 Eh
Thermal correction to Gibbs Free Energy 0.409038 Eh
Sum of electronic and zero-point Energies -1352.689645 Eh
Sum of electronic and thermal Energies -1352.661602 Eh
Sum of electronic and thermal Enthalpies -1352.660657 Eh
Sum of electronic and thermal Free Energies -1352.753296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7256 -2.5121 1.2673 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0637 -181.5377 -171.9001 2.0321 -8.3740 1.8505

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