GENERAL INFO

Title: 000113951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1013.71238822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2616 -1.3440 4.3099 4.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1275 -115.6153 -126.3312 11.5291 2.6318 -3.7383

JOB |

Energies

Energy Value Units
SCF Done: -1013.71239610 Eh
Zero-point correction 0.340528 Eh
Thermal correction to Energy 0.362376 Eh
Thermal correction to Enthalpy 0.363320 Eh
Thermal correction to Gibbs Free Energy 0.287565 Eh
Sum of electronic and zero-point Energies -1013.371869 Eh
Sum of electronic and thermal Energies -1013.350021 Eh
Sum of electronic and thermal Enthalpies -1013.349076 Eh
Sum of electronic and thermal Free Energies -1013.424831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2344 1.5299 4.2556 4.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0774 -115.2190 -126.8739 11.2999 -3.3875 3.1577

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