GENERAL INFO

Title: 000201763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 5
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: -1148.77938150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8680 0.0831 -1.1078 2.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4165 -125.8325 -148.9220 8.1656 2.5951 4.3092

JOB |

Energies

Energy Value Units
SCF Done: -1148.77944185 Eh
Zero-point correction 0.442613 Eh
Thermal correction to Energy 0.466401 Eh
Thermal correction to Enthalpy 0.467346 Eh
Thermal correction to Gibbs Free Energy 0.387313 Eh
Sum of electronic and zero-point Energies -1148.336828 Eh
Sum of electronic and thermal Energies -1148.313040 Eh
Sum of electronic and thermal Enthalpies -1148.312096 Eh
Sum of electronic and thermal Free Energies -1148.392129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0912 2.0986 0.5577 2.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8879 -133.2510 -149.0811 9.0961 2.2659 -1.7325

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