GENERAL INFO

Title: 000245173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O3
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: -843.895159599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1074 -0.8855 0.8063 2.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8568 -121.4420 -118.1812 -3.7862 -1.2919 -11.0753

JOB |

Energies

Energy Value Units
SCF Done: -843.895099724 Eh
Zero-point correction 0.361803 Eh
Thermal correction to Energy 0.382119 Eh
Thermal correction to Enthalpy 0.383063 Eh
Thermal correction to Gibbs Free Energy 0.312622 Eh
Sum of electronic and zero-point Energies -843.533297 Eh
Sum of electronic and thermal Energies -843.512981 Eh
Sum of electronic and thermal Enthalpies -843.512037 Eh
Sum of electronic and thermal Free Energies -843.582478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0228 -1.0038 0.8818 2.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0274 -123.4681 -114.8945 -6.6467 -2.1687 -9.7286

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