GENERAL INFO

Title: 000265381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H33NO2
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: -871.584240346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1420 0.8661 1.3324 1.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9045 -129.3359 -126.4677 5.1875 2.4991 1.4685

JOB |

Energies

Energy Value Units
SCF Done: -871.584184874 Eh
Zero-point correction 0.471802 Eh
Thermal correction to Energy 0.496481 Eh
Thermal correction to Enthalpy 0.497425 Eh
Thermal correction to Gibbs Free Energy 0.411916 Eh
Sum of electronic and zero-point Energies -871.112383 Eh
Sum of electronic and thermal Energies -871.087704 Eh
Sum of electronic and thermal Enthalpies -871.086760 Eh
Sum of electronic and thermal Free Energies -871.172269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1391 1.5763 -0.2036 1.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0135 -126.2432 -129.5591 -5.6340 -2.4239 -1.0390

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