GENERAL INFO

Title: 000207174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28NO3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.563856507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1279 -0.2784 -0.0669 14.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5150 -116.2765 -99.6478 -4.1727 19.1798 4.7269

JOB |

Energies

Energy Value Units
SCF Done: -943.563813325 Eh
Zero-point correction 0.426548 Eh
Thermal correction to Energy 0.449733 Eh
Thermal correction to Enthalpy 0.450677 Eh
Thermal correction to Gibbs Free Energy 0.372886 Eh
Sum of electronic and zero-point Energies -943.137266 Eh
Sum of electronic and thermal Energies -943.114080 Eh
Sum of electronic and thermal Enthalpies -943.113136 Eh
Sum of electronic and thermal Free Energies -943.190927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1789 0.7742 1.7569 12.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2238 -100.5966 -119.5507 11.9488 -0.4132 0.2749

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