GENERAL INFO

Title: 000081332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50064
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: -693.752989389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.6124 0.0044 2.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3578 -79.8329 -94.6012 0.0081 13.8929 -0.0177

JOB |

Energies

Energy Value Units
SCF Done: -693.752991879 Eh
Zero-point correction 0.366058 Eh
Thermal correction to Energy 0.386498 Eh
Thermal correction to Enthalpy 0.387443 Eh
Thermal correction to Gibbs Free Energy 0.315076 Eh
Sum of electronic and zero-point Energies -693.386934 Eh
Sum of electronic and thermal Energies -693.366493 Eh
Sum of electronic and thermal Enthalpies -693.365549 Eh
Sum of electronic and thermal Free Energies -693.437916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -2.6124 -0.0020 2.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4931 -80.0371 -94.4659 -0.0109 13.8641 0.0061

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