GENERAL INFO

Title: 000200682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120011
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: -866.822902717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6856 -0.4351 -0.0472 0.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3573 -123.9786 -112.9692 10.8476 2.7803 -1.3568

JOB |

Energies

Energy Value Units
SCF Done: -866.822749219 Eh
Zero-point correction 0.389757 Eh
Thermal correction to Energy 0.408422 Eh
Thermal correction to Enthalpy 0.409366 Eh
Thermal correction to Gibbs Free Energy 0.342149 Eh
Sum of electronic and zero-point Energies -866.432992 Eh
Sum of electronic and thermal Energies -866.414327 Eh
Sum of electronic and thermal Enthalpies -866.413383 Eh
Sum of electronic and thermal Free Energies -866.480601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6571 -0.4804 -0.0053 0.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5082 -122.7001 -112.9050 10.4214 2.3815 -0.6035

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