GENERAL INFO

Title: 000026658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 N 1 O 3
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: -946.819970214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4911 1.1833 -3.9611 4.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0857 -127.5407 -137.1543 0.8939 -18.0345 -1.3108

JOB |

Energies

Energy Value Units
SCF Done: -946.819966739 Eh
Zero-point correction 0.476501 Eh
Thermal correction to Energy 0.503388 Eh
Thermal correction to Enthalpy 0.504332 Eh
Thermal correction to Gibbs Free Energy 0.414973 Eh
Sum of electronic and zero-point Energies -946.343466 Eh
Sum of electronic and thermal Energies -946.316578 Eh
Sum of electronic and thermal Enthalpies -946.315634 Eh
Sum of electronic and thermal Free Energies -946.404993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.0676 3.9892 4.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4482 -127.4389 -136.9288 -0.3644 -18.6820 2.1704

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