GENERAL INFO

Title: 000115606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -845.796008736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8400 -1.9039 -2.9357 3.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6771 -120.0748 -120.5419 -10.7782 -10.5199 -1.5220

JOB |

Energies

Energy Value Units
SCF Done: -845.796022581 Eh
Zero-point correction 0.378738 Eh
Thermal correction to Energy 0.397907 Eh
Thermal correction to Enthalpy 0.398851 Eh
Thermal correction to Gibbs Free Energy 0.327964 Eh
Sum of electronic and zero-point Energies -845.417284 Eh
Sum of electronic and thermal Energies -845.398115 Eh
Sum of electronic and thermal Enthalpies -845.397171 Eh
Sum of electronic and thermal Free Energies -845.468058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9048 1.7373 -2.9969 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8524 -119.2236 -120.7302 -9.8198 10.4810 1.1420

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