GENERAL INFO

Title: 000115936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2
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: -866.841841992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3173 4.6250 0.4452 5.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0857 -123.9852 -123.2524 7.1769 4.0993 -0.2313

JOB |

Energies

Energy Value Units
SCF Done: -866.841816383 Eh
Zero-point correction 0.386218 Eh
Thermal correction to Energy 0.405923 Eh
Thermal correction to Enthalpy 0.406867 Eh
Thermal correction to Gibbs Free Energy 0.336755 Eh
Sum of electronic and zero-point Energies -866.455598 Eh
Sum of electronic and thermal Energies -866.435893 Eh
Sum of electronic and thermal Enthalpies -866.434949 Eh
Sum of electronic and thermal Free Energies -866.505062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3298 -4.6401 0.0274 5.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6491 -124.2564 -123.4590 7.5074 -2.5407 0.8040

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