GENERAL INFO

Title: 000229635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141440
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: -1053.74642598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4839 -2.0628 -2.4391 4.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1783 -132.0592 -152.2036 3.7041 4.8613 1.6810

JOB |

Energies

Energy Value Units
SCF Done: -1053.74617690 Eh
Zero-point correction 0.445331 Eh
Thermal correction to Energy 0.470127 Eh
Thermal correction to Enthalpy 0.471071 Eh
Thermal correction to Gibbs Free Energy 0.389983 Eh
Sum of electronic and zero-point Energies -1053.300846 Eh
Sum of electronic and thermal Energies -1053.276050 Eh
Sum of electronic and thermal Enthalpies -1053.275106 Eh
Sum of electronic and thermal Free Energies -1053.356194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0002 -1.2544 2.4065 4.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2335 -133.2433 -148.4748 -0.3091 5.1363 -6.6865

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