GENERAL INFO

Title: 000049267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29843
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: -842.731401597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2226 0.6812 -0.5593 1.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7779 -106.8542 -117.0475 -1.6974 0.6389 -4.7885

JOB |

Energies

Energy Value Units
SCF Done: -842.731408568 Eh
Zero-point correction 0.338843 Eh
Thermal correction to Energy 0.359025 Eh
Thermal correction to Enthalpy 0.359969 Eh
Thermal correction to Gibbs Free Energy 0.289813 Eh
Sum of electronic and zero-point Energies -842.392565 Eh
Sum of electronic and thermal Energies -842.372384 Eh
Sum of electronic and thermal Enthalpies -842.371439 Eh
Sum of electronic and thermal Free Energies -842.441596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2882 -0.7244 -0.2971 1.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1497 -104.7017 -118.9936 -0.4616 -0.1204 0.0551

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