GENERAL INFO

Title: 000224628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N3O
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: -940.322607841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3292 -1.2381 0.9272 2.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6471 -113.9522 -137.1231 1.8214 5.0897 0.3375

JOB |

Energies

Energy Value Units
SCF Done: -940.322568751 Eh
Zero-point correction 0.419781 Eh
Thermal correction to Energy 0.443425 Eh
Thermal correction to Enthalpy 0.444369 Eh
Thermal correction to Gibbs Free Energy 0.363404 Eh
Sum of electronic and zero-point Energies -939.902787 Eh
Sum of electronic and thermal Energies -939.879144 Eh
Sum of electronic and thermal Enthalpies -939.878199 Eh
Sum of electronic and thermal Free Energies -939.959164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2840 -1.2817 0.9314 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0671 -114.4156 -137.1813 3.1481 4.8307 0.0852

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