GENERAL INFO

Title: 000215005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO2
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: -866.849846478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0476 5.3490 -0.2016 5.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6142 -112.4029 -126.5701 5.0480 -0.7766 -0.9313

JOB |

Energies

Energy Value Units
SCF Done: -866.849856028 Eh
Zero-point correction 0.381404 Eh
Thermal correction to Energy 0.403992 Eh
Thermal correction to Enthalpy 0.404937 Eh
Thermal correction to Gibbs Free Energy 0.331089 Eh
Sum of electronic and zero-point Energies -866.468452 Eh
Sum of electronic and thermal Energies -866.445864 Eh
Sum of electronic and thermal Enthalpies -866.444919 Eh
Sum of electronic and thermal Free Energies -866.518767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0046 -5.3694 -0.0133 5.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8646 -112.0738 -126.6466 5.4924 -0.0219 0.0249

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