GENERAL INFO

Title: 000228369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27N3O3
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: -900.311609313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3053 -1.7903 -1.3607 2.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8724 -118.2631 -114.9662 -2.4093 0.7390 -4.4757

JOB |

Energies

Energy Value Units
SCF Done: -900.311606796 Eh
Zero-point correction 0.396255 Eh
Thermal correction to Energy 0.420558 Eh
Thermal correction to Enthalpy 0.421502 Eh
Thermal correction to Gibbs Free Energy 0.337168 Eh
Sum of electronic and zero-point Energies -899.915352 Eh
Sum of electronic and thermal Energies -899.891049 Eh
Sum of electronic and thermal Enthalpies -899.890105 Eh
Sum of electronic and thermal Free Energies -899.974438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2537 1.6612 1.5248 2.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7422 -117.6831 -115.9945 2.0192 -0.7825 -4.8791

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