GENERAL INFO

Title: 000148655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1165.03407235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3729 3.7860 0.6906 6.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5413 -125.7703 -144.6828 -22.1033 -3.7599 -3.4127

JOB |

Energies

Energy Value Units
SCF Done: -1165.03395085 Eh
Zero-point correction 0.356251 Eh
Thermal correction to Energy 0.381241 Eh
Thermal correction to Enthalpy 0.382185 Eh
Thermal correction to Gibbs Free Energy 0.298109 Eh
Sum of electronic and zero-point Energies -1164.677700 Eh
Sum of electronic and thermal Energies -1164.652710 Eh
Sum of electronic and thermal Enthalpies -1164.651766 Eh
Sum of electronic and thermal Free Energies -1164.735842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1918 4.0864 -0.1778 6.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2142 -129.6244 -143.3006 23.2563 0.7121 5.2293

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