GENERAL INFO

Title: 000224504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O
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: -770.859774915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3212 -0.6500 2.3150 2.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4556 -112.4512 -113.7280 4.3419 -8.2747 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -770.859711029 Eh
Zero-point correction 0.384239 Eh
Thermal correction to Energy 0.405164 Eh
Thermal correction to Enthalpy 0.406108 Eh
Thermal correction to Gibbs Free Energy 0.332797 Eh
Sum of electronic and zero-point Energies -770.475472 Eh
Sum of electronic and thermal Energies -770.454547 Eh
Sum of electronic and thermal Enthalpies -770.453603 Eh
Sum of electronic and thermal Free Energies -770.526914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2258 -0.8252 -2.2699 2.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6762 -112.9416 -114.3685 -4.5412 -7.9944 -0.6763

Report data Creative Commons License
This HTML file Creative Commons License