GENERAL INFO

Title: 000027223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -829.966540644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8415 0.8944 1.7067 2.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1497 -110.7834 -118.6555 -8.4229 2.7686 1.4347

JOB |

Energies

Energy Value Units
SCF Done: -829.966518840 Eh
Zero-point correction 0.400236 Eh
Thermal correction to Energy 0.423021 Eh
Thermal correction to Enthalpy 0.423966 Eh
Thermal correction to Gibbs Free Energy 0.345144 Eh
Sum of electronic and zero-point Energies -829.566283 Eh
Sum of electronic and thermal Energies -829.543497 Eh
Sum of electronic and thermal Enthalpies -829.542553 Eh
Sum of electronic and thermal Free Energies -829.621375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7262 1.1862 1.5771 2.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0544 -109.3031 -118.7121 -8.7442 3.3775 0.3621

Report data Creative Commons License
This HTML file Creative Commons License