GENERAL INFO

Title: 000209163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 5
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: -1124.38185321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 -1.9818 -0.5656 2.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4999 -140.4896 -132.5300 1.9664 13.8771 5.5156

JOB |

Energies

Energy Value Units
SCF Done: -1124.38190277 Eh
Zero-point correction 0.376593 Eh
Thermal correction to Energy 0.401544 Eh
Thermal correction to Enthalpy 0.402488 Eh
Thermal correction to Gibbs Free Energy 0.315825 Eh
Sum of electronic and zero-point Energies -1124.005310 Eh
Sum of electronic and thermal Energies -1123.980359 Eh
Sum of electronic and thermal Enthalpies -1123.979414 Eh
Sum of electronic and thermal Free Energies -1124.066078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7549 -1.8511 0.5425 2.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0011 -135.3630 -133.1496 -14.7886 10.8768 -9.1597

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