GENERAL INFO

Title: 000048748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 3
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: -842.736197830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4143 0.9287 -0.2701 1.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1378 -117.2270 -118.7608 -4.0221 2.6272 -1.4335

JOB |

Energies

Energy Value Units
SCF Done: -842.736254203 Eh
Zero-point correction 0.338951 Eh
Thermal correction to Energy 0.359034 Eh
Thermal correction to Enthalpy 0.359978 Eh
Thermal correction to Gibbs Free Energy 0.289311 Eh
Sum of electronic and zero-point Energies -842.397303 Eh
Sum of electronic and thermal Energies -842.377220 Eh
Sum of electronic and thermal Enthalpies -842.376276 Eh
Sum of electronic and thermal Free Energies -842.446943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2969 0.9804 0.2389 1.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1401 -117.8230 -119.2656 3.2660 1.5172 0.7869

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