GENERAL INFO

Title: 000201747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -958.026176234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1766 -1.1156 0.0656 1.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6241 -131.6097 -135.9257 -14.8613 27.9875 4.2599

JOB |

Energies

Energy Value Units
SCF Done: -958.026170602 Eh
Zero-point correction 0.376683 Eh
Thermal correction to Energy 0.399980 Eh
Thermal correction to Enthalpy 0.400924 Eh
Thermal correction to Gibbs Free Energy 0.319650 Eh
Sum of electronic and zero-point Energies -957.649488 Eh
Sum of electronic and thermal Energies -957.626191 Eh
Sum of electronic and thermal Enthalpies -957.625246 Eh
Sum of electronic and thermal Free Energies -957.706521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2945 -0.2240 0.9527 1.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8945 -133.6641 -127.6571 30.6762 -7.9646 -0.7431

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