GENERAL INFO

Title: 000116883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 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: -922.368274807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6847 -1.3467 7.2782 9.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3294 -114.7553 -131.6296 -4.8267 -24.1224 0.5927

JOB |

Energies

Energy Value Units
SCF Done: -922.368339075 Eh
Zero-point correction 0.419113 Eh
Thermal correction to Energy 0.440468 Eh
Thermal correction to Enthalpy 0.441412 Eh
Thermal correction to Gibbs Free Energy 0.368402 Eh
Sum of electronic and zero-point Energies -921.949226 Eh
Sum of electronic and thermal Energies -921.927871 Eh
Sum of electronic and thermal Enthalpies -921.926927 Eh
Sum of electronic and thermal Free Energies -921.999937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8774 -0.5764 7.2265 9.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2713 -113.0802 -129.3210 -2.2705 -21.7366 3.6737

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