GENERAL INFO

Title: 000289234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO4
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: -941.038723098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9544 0.5758 -2.6775 4.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5377 -119.7765 -121.0680 7.7154 -1.6189 3.2241

JOB |

Energies

Energy Value Units
SCF Done: -941.038688816 Eh
Zero-point correction 0.378329 Eh
Thermal correction to Energy 0.401798 Eh
Thermal correction to Enthalpy 0.402742 Eh
Thermal correction to Gibbs Free Energy 0.322672 Eh
Sum of electronic and zero-point Energies -940.660360 Eh
Sum of electronic and thermal Energies -940.636891 Eh
Sum of electronic and thermal Enthalpies -940.635947 Eh
Sum of electronic and thermal Free Energies -940.716017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7516 -1.0054 2.7652 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9856 -121.4576 -121.0799 -5.7588 0.2579 3.5891

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