GENERAL INFO

Title: 000090658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 1 O 1
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: -758.449318283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4182 3.5423 -1.2911 4.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4029 -119.6559 -115.4304 9.2603 -3.1008 3.0275

JOB |

Energies

Energy Value Units
SCF Done: -758.449306889 Eh
Zero-point correction 0.462926 Eh
Thermal correction to Energy 0.487117 Eh
Thermal correction to Enthalpy 0.488061 Eh
Thermal correction to Gibbs Free Energy 0.405419 Eh
Sum of electronic and zero-point Energies -757.986381 Eh
Sum of electronic and thermal Energies -757.962190 Eh
Sum of electronic and thermal Enthalpies -757.961246 Eh
Sum of electronic and thermal Free Energies -758.043888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4474 3.5173 1.3265 4.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1184 -119.9477 -115.5750 -9.2291 -3.1823 -3.2436

Report data Creative Commons License
This HTML file Creative Commons License