GENERAL INFO

Title: 000225981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO5
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: -1016.10894374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7070 0.9071 3.3264 3.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2690 -109.9417 -134.3618 -2.0710 -5.8408 -2.2787

JOB |

Energies

Energy Value Units
SCF Done: -1016.10893278 Eh
Zero-point correction 0.381964 Eh
Thermal correction to Energy 0.406891 Eh
Thermal correction to Enthalpy 0.407835 Eh
Thermal correction to Gibbs Free Energy 0.323405 Eh
Sum of electronic and zero-point Energies -1015.726969 Eh
Sum of electronic and thermal Energies -1015.702041 Eh
Sum of electronic and thermal Enthalpies -1015.701097 Eh
Sum of electronic and thermal Free Energies -1015.785528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9672 0.3818 3.3625 3.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7310 -109.3198 -135.0505 0.5810 -5.7542 0.9660

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