GENERAL INFO

Title: 000073614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43626
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: -1016.13501166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9269 3.0336 3.2304 4.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8381 -127.2082 -124.4928 -9.5373 -7.0456 -2.6924

JOB |

Energies

Energy Value Units
SCF Done: -1016.13484917 Eh
Zero-point correction 0.383218 Eh
Thermal correction to Energy 0.405976 Eh
Thermal correction to Enthalpy 0.406921 Eh
Thermal correction to Gibbs Free Energy 0.330922 Eh
Sum of electronic and zero-point Energies -1015.751631 Eh
Sum of electronic and thermal Energies -1015.728873 Eh
Sum of electronic and thermal Enthalpies -1015.727929 Eh
Sum of electronic and thermal Free Energies -1015.803927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6043 4.1471 1.8934 4.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6918 -130.0551 -123.1193 -10.5495 -2.8772 -1.2530

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