GENERAL INFO

Title: 000200340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120225
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: -831.196079606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9255 0.4694 -2.0290 2.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8302 -116.3156 -121.1834 3.4519 -3.5779 2.6011

JOB |

Energies

Energy Value Units
SCF Done: -831.196050161 Eh
Zero-point correction 0.427409 Eh
Thermal correction to Energy 0.448041 Eh
Thermal correction to Enthalpy 0.448985 Eh
Thermal correction to Gibbs Free Energy 0.374806 Eh
Sum of electronic and zero-point Energies -830.768641 Eh
Sum of electronic and thermal Energies -830.748009 Eh
Sum of electronic and thermal Enthalpies -830.747065 Eh
Sum of electronic and thermal Free Energies -830.821245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9025 1.1145 1.7716 2.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7541 -118.2349 -119.5157 -4.3136 -2.1627 -3.5889

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