GENERAL INFO

Title: 000217784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29N3O3
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: -1053.76904576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2461 1.8036 -3.1285 4.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9944 -151.1649 -129.9643 -11.1058 -18.7212 -1.9667

JOB |

Energies

Energy Value Units
SCF Done: -1053.76893307 Eh
Zero-point correction 0.443834 Eh
Thermal correction to Energy 0.469534 Eh
Thermal correction to Enthalpy 0.470478 Eh
Thermal correction to Gibbs Free Energy 0.383628 Eh
Sum of electronic and zero-point Energies -1053.325099 Eh
Sum of electronic and thermal Energies -1053.299399 Eh
Sum of electronic and thermal Enthalpies -1053.298455 Eh
Sum of electronic and thermal Free Energies -1053.385305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2782 1.4977 3.2638 4.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8089 -152.8349 -131.2784 11.6502 -16.2930 0.0665

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