GENERAL INFO

Title: 000242289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29N3O3
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: -1091.86283605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7846 3.9978 2.3367 5.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7036 -141.3520 -154.5790 -1.9867 4.7864 -5.0265

JOB |

Energies

Energy Value Units
SCF Done: -1091.86283706 Eh
Zero-point correction 0.448812 Eh
Thermal correction to Energy 0.476332 Eh
Thermal correction to Enthalpy 0.477276 Eh
Thermal correction to Gibbs Free Energy 0.388345 Eh
Sum of electronic and zero-point Energies -1091.414025 Eh
Sum of electronic and thermal Energies -1091.386505 Eh
Sum of electronic and thermal Enthalpies -1091.385561 Eh
Sum of electronic and thermal Free Energies -1091.474492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7360 4.1494 2.1191 5.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1748 -142.7685 -153.4222 -1.8751 6.4963 -6.2247

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