GENERAL INFO

Title: 000116898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -714.533077882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6584 -2.0914 -0.3858 6.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7414 -101.6177 -100.1345 14.2335 2.9104 -1.1162

JOB |

Energies

Energy Value Units
SCF Done: -714.533086684 Eh
Zero-point correction 0.359363 Eh
Thermal correction to Energy 0.379729 Eh
Thermal correction to Enthalpy 0.380673 Eh
Thermal correction to Gibbs Free Energy 0.305175 Eh
Sum of electronic and zero-point Energies -714.173724 Eh
Sum of electronic and thermal Energies -714.153358 Eh
Sum of electronic and thermal Enthalpies -714.152413 Eh
Sum of electronic and thermal Free Energies -714.227912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6579 2.0871 -0.4139 6.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7650 -102.1310 -99.6376 -14.6434 2.9542 -0.2018

Report data Creative Commons License
This HTML file Creative Commons License