GENERAL INFO

Title: 000008430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -908.707726871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0604 3.2239 0.2787 4.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9801 -127.7886 -124.7938 -8.1920 -1.6879 -13.0342

JOB |

Energies

Energy Value Units
SCF Done: -908.707711593 Eh
Zero-point correction 0.470662 Eh
Thermal correction to Energy 0.497162 Eh
Thermal correction to Enthalpy 0.498106 Eh
Thermal correction to Gibbs Free Energy 0.408244 Eh
Sum of electronic and zero-point Energies -908.237049 Eh
Sum of electronic and thermal Energies -908.210549 Eh
Sum of electronic and thermal Enthalpies -908.209605 Eh
Sum of electronic and thermal Free Energies -908.299467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0781 3.2019 0.3330 4.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5685 -127.3531 -125.5341 -7.9357 -1.4257 -13.3006

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