GENERAL INFO

Title: 000176546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 6
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: -1167.45044462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6643 1.6197 1.4547 2.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2633 -138.0729 -143.6002 26.7261 9.2200 -3.8493

JOB |

Energies

Energy Value Units
SCF Done: -1167.45030966 Eh
Zero-point correction 0.397963 Eh
Thermal correction to Energy 0.424027 Eh
Thermal correction to Enthalpy 0.424972 Eh
Thermal correction to Gibbs Free Energy 0.338529 Eh
Sum of electronic and zero-point Energies -1167.052347 Eh
Sum of electronic and thermal Energies -1167.026282 Eh
Sum of electronic and thermal Enthalpies -1167.025338 Eh
Sum of electronic and thermal Free Energies -1167.111781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8388 0.3180 -2.0061 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5328 -140.0638 -149.0803 -8.1614 -24.5981 -0.9876

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