GENERAL INFO

Title: 000054437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1073.62747222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4513 2.0763 1.3490 2.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3394 -145.6943 -133.5797 13.3335 -9.4052 -0.1668

JOB |

Energies

Energy Value Units
SCF Done: -1073.62735197 Eh
Zero-point correction 0.431161 Eh
Thermal correction to Energy 0.455886 Eh
Thermal correction to Enthalpy 0.456830 Eh
Thermal correction to Gibbs Free Energy 0.372829 Eh
Sum of electronic and zero-point Energies -1073.196191 Eh
Sum of electronic and thermal Energies -1073.171466 Eh
Sum of electronic and thermal Enthalpies -1073.170522 Eh
Sum of electronic and thermal Free Energies -1073.254523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3777 1.7814 1.7791 2.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0661 -146.8205 -134.4442 14.0436 -6.0305 -2.7596

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