GENERAL INFO

Title: 000186980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112059
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: -1167.42721263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9235 1.6321 -2.3495 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5490 -141.9383 -143.2413 -8.9576 -3.1921 -1.9295

JOB |

Energies

Energy Value Units
SCF Done: -1167.42711591 Eh
Zero-point correction 0.398736 Eh
Thermal correction to Energy 0.423327 Eh
Thermal correction to Enthalpy 0.424271 Eh
Thermal correction to Gibbs Free Energy 0.342066 Eh
Sum of electronic and zero-point Energies -1167.028380 Eh
Sum of electronic and thermal Energies -1167.003789 Eh
Sum of electronic and thermal Enthalpies -1167.002845 Eh
Sum of electronic and thermal Free Energies -1167.085050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0576 -0.9838 -2.5341 4.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4783 -144.7013 -142.9858 -7.6106 1.7096 2.6644

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