GENERAL INFO

Title: 000112683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 2 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: -693.743756308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 1.9604 -2.6728 3.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4846 -108.1012 -91.5283 -6.5124 -8.0762 -2.4903

JOB |

Energies

Energy Value Units
SCF Done: -693.743645694 Eh
Zero-point correction 0.363802 Eh
Thermal correction to Energy 0.383843 Eh
Thermal correction to Enthalpy 0.384787 Eh
Thermal correction to Gibbs Free Energy 0.313733 Eh
Sum of electronic and zero-point Energies -693.379844 Eh
Sum of electronic and thermal Energies -693.359803 Eh
Sum of electronic and thermal Enthalpies -693.358859 Eh
Sum of electronic and thermal Free Energies -693.429913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6366 -1.6841 -2.8369 3.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6601 -109.8237 -91.6378 -5.4144 7.4348 2.1105

Report data Creative Commons License
This HTML file Creative Commons License