GENERAL INFO

Title: 000191877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 13
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: -1731.38167422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2094 2.4252 2.5835 7.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3910 -181.8811 -184.0377 -28.3472 5.2877 -14.6822

JOB |

Energies

Energy Value Units
SCF Done: -1731.38163054 Eh
Zero-point correction 0.438283 Eh
Thermal correction to Energy 0.469935 Eh
Thermal correction to Enthalpy 0.470879 Eh
Thermal correction to Gibbs Free Energy 0.373972 Eh
Sum of electronic and zero-point Energies -1730.943347 Eh
Sum of electronic and thermal Energies -1730.911696 Eh
Sum of electronic and thermal Enthalpies -1730.910752 Eh
Sum of electronic and thermal Free Energies -1731.007658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0311 3.1046 -2.2567 7.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0613 -189.1650 -180.2979 31.1086 9.9748 13.5588

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