GENERAL INFO

Title: 000218983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129216
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: -866.805348929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9617 2.0367 -0.8942 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4187 -126.1396 -119.6588 -1.4582 3.9623 4.1239

JOB |

Energies

Energy Value Units
SCF Done: -866.805372593 Eh
Zero-point correction 0.382874 Eh
Thermal correction to Energy 0.403860 Eh
Thermal correction to Enthalpy 0.404805 Eh
Thermal correction to Gibbs Free Energy 0.332535 Eh
Sum of electronic and zero-point Energies -866.422499 Eh
Sum of electronic and thermal Energies -866.401512 Eh
Sum of electronic and thermal Enthalpies -866.400568 Eh
Sum of electronic and thermal Free Energies -866.472837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9789 0.2338 -2.1966 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2902 -117.2868 -127.8955 3.0450 3.2434 1.6628

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