GENERAL INFO

Title: 000059472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -692.302454041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0840 0.0960 1.0394 1.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6439 -91.8268 -100.0385 -8.1398 -1.9040 2.7559

JOB |

Energies

Energy Value Units
SCF Done: -692.302361694 Eh
Zero-point correction 0.327626 Eh
Thermal correction to Energy 0.345619 Eh
Thermal correction to Enthalpy 0.346563 Eh
Thermal correction to Gibbs Free Energy 0.281297 Eh
Sum of electronic and zero-point Energies -691.974735 Eh
Sum of electronic and thermal Energies -691.956743 Eh
Sum of electronic and thermal Enthalpies -691.955799 Eh
Sum of electronic and thermal Free Energies -692.021065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0913 -0.5133 -0.9076 1.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4994 -92.2337 -100.7723 7.6104 -0.9962 -1.0018

Report data Creative Commons License
This HTML file Creative Commons License