GENERAL INFO

Title: 000107938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 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: -1016.14139022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6263 0.9233 -0.7829 4.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7554 -122.0882 -138.7233 -2.9227 -1.7656 -9.4108

JOB |

Energies

Energy Value Units
SCF Done: -1016.14142052 Eh
Zero-point correction 0.384428 Eh
Thermal correction to Energy 0.407480 Eh
Thermal correction to Enthalpy 0.408424 Eh
Thermal correction to Gibbs Free Energy 0.330921 Eh
Sum of electronic and zero-point Energies -1015.756992 Eh
Sum of electronic and thermal Energies -1015.733941 Eh
Sum of electronic and thermal Enthalpies -1015.732997 Eh
Sum of electronic and thermal Free Energies -1015.810500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5419 -1.4714 0.2621 4.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6779 -118.7440 -140.9242 3.0658 4.1194 -5.5603

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