GENERAL INFO

Title: 000157717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 3
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: -865.835974085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4541 2.9675 1.9651 3.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0843 -117.6619 -112.4246 1.8396 3.9372 -6.4832

JOB |

Energies

Energy Value Units
SCF Done: -865.835980440 Eh
Zero-point correction 0.376242 Eh
Thermal correction to Energy 0.398196 Eh
Thermal correction to Enthalpy 0.399140 Eh
Thermal correction to Gibbs Free Energy 0.322434 Eh
Sum of electronic and zero-point Energies -865.459738 Eh
Sum of electronic and thermal Energies -865.437784 Eh
Sum of electronic and thermal Enthalpies -865.436840 Eh
Sum of electronic and thermal Free Energies -865.513547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7922 2.8779 1.8137 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2877 -118.2578 -111.5425 4.9919 6.0936 -6.0696

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