GENERAL INFO

Title: 000206623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N5O3
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: -1352.23536813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 1.7198 2.2464 2.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3822 -183.3222 -186.4064 16.8626 -3.2842 3.0254

JOB |

Energies

Energy Value Units
SCF Done: -1352.23531712 Eh
Zero-point correction 0.461249 Eh
Thermal correction to Energy 0.492078 Eh
Thermal correction to Enthalpy 0.493023 Eh
Thermal correction to Gibbs Free Energy 0.394214 Eh
Sum of electronic and zero-point Energies -1351.774068 Eh
Sum of electronic and thermal Energies -1351.743239 Eh
Sum of electronic and thermal Enthalpies -1351.742294 Eh
Sum of electronic and thermal Free Energies -1351.841103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1589 -2.1296 1.8619 2.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3736 -181.8872 -187.5464 16.0064 5.9497 -2.4014

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