GENERAL INFO

Title: 000115672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 29 N 1 O 2
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: -831.191248076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1227 1.5610 -0.0848 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0073 -122.0868 -118.1628 -8.4442 -3.6365 -3.5015

JOB |

Energies

Energy Value Units
SCF Done: -831.191239439 Eh
Zero-point correction 0.428002 Eh
Thermal correction to Energy 0.447563 Eh
Thermal correction to Enthalpy 0.448507 Eh
Thermal correction to Gibbs Free Energy 0.378406 Eh
Sum of electronic and zero-point Energies -830.763237 Eh
Sum of electronic and thermal Energies -830.743676 Eh
Sum of electronic and thermal Enthalpies -830.742732 Eh
Sum of electronic and thermal Free Energies -830.812834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1285 1.5581 0.0514 1.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0514 -121.9447 -118.3419 8.4539 -3.6254 3.6244

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