GENERAL INFO

Title: 000213626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N4O
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: -1222.78966277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4616 3.6670 -0.1913 5.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3703 -158.7933 -168.8825 28.7880 -14.4786 -8.7751

JOB |

Energies

Energy Value Units
SCF Done: -1222.78966578 Eh
Zero-point correction 0.454484 Eh
Thermal correction to Energy 0.479408 Eh
Thermal correction to Enthalpy 0.480352 Eh
Thermal correction to Gibbs Free Energy 0.394861 Eh
Sum of electronic and zero-point Energies -1222.335182 Eh
Sum of electronic and thermal Energies -1222.310258 Eh
Sum of electronic and thermal Enthalpies -1222.309314 Eh
Sum of electronic and thermal Free Energies -1222.394805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4301 3.7013 0.2546 5.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8430 -158.7821 -169.0652 -28.5513 -14.6566 8.4448

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