GENERAL INFO

Title: 000287878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O5
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: -1069.00613447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0620 4.6941 1.1564 4.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8621 -129.2314 -127.8676 -0.8244 3.2067 -0.5821

JOB |

Energies

Energy Value Units
SCF Done: -1069.00613562 Eh
Zero-point correction 0.352428 Eh
Thermal correction to Energy 0.377692 Eh
Thermal correction to Enthalpy 0.378636 Eh
Thermal correction to Gibbs Free Energy 0.295845 Eh
Sum of electronic and zero-point Energies -1068.653708 Eh
Sum of electronic and thermal Energies -1068.628444 Eh
Sum of electronic and thermal Enthalpies -1068.627500 Eh
Sum of electronic and thermal Free Energies -1068.710290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1221 4.7043 -1.0541 4.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5391 -128.8228 -128.0880 0.5316 2.6242 0.7804

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