GENERAL INFO

Title: 000179433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 2 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: -694.763552837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7231 3.7237 -2.0290 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0162 -108.9632 -100.8522 -0.9490 0.1928 2.1103

JOB |

Energies

Energy Value Units
SCF Done: -694.763551920 Eh
Zero-point correction 0.374683 Eh
Thermal correction to Energy 0.393805 Eh
Thermal correction to Enthalpy 0.394749 Eh
Thermal correction to Gibbs Free Energy 0.326404 Eh
Sum of electronic and zero-point Energies -694.388869 Eh
Sum of electronic and thermal Energies -694.369747 Eh
Sum of electronic and thermal Enthalpies -694.368803 Eh
Sum of electronic and thermal Free Energies -694.437148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3289 3.2386 2.9485 4.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9426 -107.0408 -102.7401 -1.1171 -0.2236 -3.8729

Report data Creative Commons License
This HTML file Creative Commons License