GENERAL INFO

Title: 000230229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H26N2O4
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: -843.998204610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5332 0.9154 -0.6518 1.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5609 -141.6556 -101.5661 14.7438 8.6180 0.8248

JOB |

Energies

Energy Value Units
SCF Done: -843.998152430 Eh
Zero-point correction 0.373716 Eh
Thermal correction to Energy 0.395360 Eh
Thermal correction to Enthalpy 0.396304 Eh
Thermal correction to Gibbs Free Energy 0.320088 Eh
Sum of electronic and zero-point Energies -843.624436 Eh
Sum of electronic and thermal Energies -843.602793 Eh
Sum of electronic and thermal Enthalpies -843.601848 Eh
Sum of electronic and thermal Free Energies -843.678064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6569 0.6563 -0.6598 1.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9081 -145.0260 -101.8134 5.4709 8.5671 -1.5870

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