GENERAL INFO

Title: 000121485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -829.095966609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7497 5.5906 -0.3653 10.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7963 -113.5264 -94.9015 10.5984 2.0381 2.0017

JOB |

Energies

Energy Value Units
SCF Done: -829.095820301 Eh
Zero-point correction 0.394098 Eh
Thermal correction to Energy 0.414346 Eh
Thermal correction to Enthalpy 0.415290 Eh
Thermal correction to Gibbs Free Energy 0.343788 Eh
Sum of electronic and zero-point Energies -828.701722 Eh
Sum of electronic and thermal Energies -828.681475 Eh
Sum of electronic and thermal Enthalpies -828.680531 Eh
Sum of electronic and thermal Free Energies -828.752032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6904 -5.5515 1.4364 9.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4355 -111.3427 -96.7679 -11.0238 0.2353 5.8631

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