GENERAL INFO

Title: 000053951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 3 O 1
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: -903.445674562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4498 -0.0418 3.4544 3.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3269 -122.8519 -133.9783 3.5589 6.7871 4.5500

JOB |

Energies

Energy Value Units
SCF Done: -903.445565035 Eh
Zero-point correction 0.433109 Eh
Thermal correction to Energy 0.456874 Eh
Thermal correction to Enthalpy 0.457818 Eh
Thermal correction to Gibbs Free Energy 0.377824 Eh
Sum of electronic and zero-point Energies -903.012456 Eh
Sum of electronic and thermal Energies -902.988691 Eh
Sum of electronic and thermal Enthalpies -902.987747 Eh
Sum of electronic and thermal Free Energies -903.067741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4279 0.6379 3.3984 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3104 -121.7632 -135.2749 4.8779 6.8435 1.9340

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