GENERAL INFO

Title: 000180203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109647
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: -1167.41413111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9079 1.5899 -0.5890 4.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8202 -134.4198 -156.1799 -5.5421 -5.2876 -1.4611

JOB |

Energies

Energy Value Units
SCF Done: -1167.41410337 Eh
Zero-point correction 0.402017 Eh
Thermal correction to Energy 0.426124 Eh
Thermal correction to Enthalpy 0.427069 Eh
Thermal correction to Gibbs Free Energy 0.349575 Eh
Sum of electronic and zero-point Energies -1167.012086 Eh
Sum of electronic and thermal Energies -1166.987979 Eh
Sum of electronic and thermal Enthalpies -1166.987035 Eh
Sum of electronic and thermal Free Energies -1167.064528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9051 1.6418 -0.4501 4.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5441 -134.6005 -156.4708 -5.3455 -4.6980 -1.8959

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