GENERAL INFO

Title: 000267256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N6O4
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: -1443.46963471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2455 -5.4585 -0.0341 5.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9056 -190.3286 -163.5957 -1.4865 1.7130 -0.2996

JOB |

Energies

Energy Value Units
SCF Done: -1443.46961337 Eh
Zero-point correction 0.454891 Eh
Thermal correction to Energy 0.484459 Eh
Thermal correction to Enthalpy 0.485403 Eh
Thermal correction to Gibbs Free Energy 0.389683 Eh
Sum of electronic and zero-point Energies -1443.014723 Eh
Sum of electronic and thermal Energies -1442.985154 Eh
Sum of electronic and thermal Enthalpies -1442.984210 Eh
Sum of electronic and thermal Free Energies -1443.079930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -5.4634 -0.0026 5.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2493 -190.6660 -163.1800 -0.0467 2.1867 -0.0941

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