GENERAL INFO

Title: 000146303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 2 O 4
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: -997.581918805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2385 3.1358 0.7060 4.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1794 -126.9938 -136.8404 2.3448 10.2197 -10.9670

JOB |

Energies

Energy Value Units
SCF Done: -997.582011775 Eh
Zero-point correction 0.419113 Eh
Thermal correction to Energy 0.444530 Eh
Thermal correction to Enthalpy 0.445474 Eh
Thermal correction to Gibbs Free Energy 0.360298 Eh
Sum of electronic and zero-point Energies -997.162899 Eh
Sum of electronic and thermal Energies -997.137482 Eh
Sum of electronic and thermal Enthalpies -997.136538 Eh
Sum of electronic and thermal Free Energies -997.221713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9614 4.1126 -0.2420 4.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2290 -133.3580 -130.5691 5.5862 5.6672 -13.7517

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