GENERAL INFO

Title: 000064194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -794.104724970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1377 1.4729 -1.9220 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9090 -118.4373 -119.7192 1.0205 -1.1109 3.1956

JOB |

Energies

Energy Value Units
SCF Done: -794.104678368 Eh
Zero-point correction 0.434212 Eh
Thermal correction to Energy 0.451032 Eh
Thermal correction to Enthalpy 0.451976 Eh
Thermal correction to Gibbs Free Energy 0.389437 Eh
Sum of electronic and zero-point Energies -793.670466 Eh
Sum of electronic and thermal Energies -793.653646 Eh
Sum of electronic and thermal Enthalpies -793.652702 Eh
Sum of electronic and thermal Free Energies -793.715241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0788 1.0923 2.2183 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1949 -117.2360 -120.9559 -0.8968 -1.4341 -2.7017

Report data Creative Commons License
This HTML file Creative Commons License