GENERAL INFO

Title: 000233347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24N2O
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: -617.418839058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7514 0.9504 -0.5553 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3852 -84.2725 -89.4149 6.4118 -6.2780 1.5435

JOB |

Energies

Energy Value Units
SCF Done: -617.418825546 Eh
Zero-point correction 0.340834 Eh
Thermal correction to Energy 0.357729 Eh
Thermal correction to Enthalpy 0.358673 Eh
Thermal correction to Gibbs Free Energy 0.295899 Eh
Sum of electronic and zero-point Energies -617.077991 Eh
Sum of electronic and thermal Energies -617.061097 Eh
Sum of electronic and thermal Enthalpies -617.060152 Eh
Sum of electronic and thermal Free Energies -617.122927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7742 -0.9553 0.4673 2.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7644 -84.3211 -89.0364 -6.5230 5.6462 1.7134

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