GENERAL INFO

Title: 000256505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H35NO2
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: -948.919505697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1813 -0.8210 -1.6511 5.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0124 -130.8624 -143.7932 15.3920 8.1924 -1.7331

JOB |

Energies

Energy Value Units
SCF Done: -948.919459344 Eh
Zero-point correction 0.503804 Eh
Thermal correction to Energy 0.531541 Eh
Thermal correction to Enthalpy 0.532485 Eh
Thermal correction to Gibbs Free Energy 0.442979 Eh
Sum of electronic and zero-point Energies -948.415655 Eh
Sum of electronic and thermal Energies -948.387918 Eh
Sum of electronic and thermal Enthalpies -948.386974 Eh
Sum of electronic and thermal Free Energies -948.476480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1723 0.3235 -1.8412 5.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0873 -128.4916 -144.5648 12.8386 -9.7559 0.9793

Report data Creative Commons License
This HTML file Creative Commons License