GENERAL INFO

Title: 000243271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O2
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: -808.029372290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0816 2.7848 -1.6875 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0553 -123.4639 -115.8085 0.7919 -0.5686 -9.5432

JOB |

Energies

Energy Value Units
SCF Done: -808.029368073 Eh
Zero-point correction 0.384203 Eh
Thermal correction to Energy 0.405814 Eh
Thermal correction to Enthalpy 0.406758 Eh
Thermal correction to Gibbs Free Energy 0.330607 Eh
Sum of electronic and zero-point Energies -807.645165 Eh
Sum of electronic and thermal Energies -807.623554 Eh
Sum of electronic and thermal Enthalpies -807.622610 Eh
Sum of electronic and thermal Free Energies -807.698761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0767 -2.8039 -1.6557 3.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0545 -123.1538 -116.1525 0.8145 0.5975 9.5485

Report data Creative Commons License
This HTML file Creative Commons License