GENERAL INFO

Title: 000155770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 9
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: -1485.06171243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0546 2.4502 -0.1581 6.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4688 -171.5498 -165.5951 3.5760 0.4229 2.1589

JOB |

Energies

Energy Value Units
SCF Done: -1485.06167583 Eh
Zero-point correction 0.413030 Eh
Thermal correction to Energy 0.442961 Eh
Thermal correction to Enthalpy 0.443906 Eh
Thermal correction to Gibbs Free Energy 0.348515 Eh
Sum of electronic and zero-point Energies -1484.648646 Eh
Sum of electronic and thermal Energies -1484.618714 Eh
Sum of electronic and thermal Enthalpies -1484.617770 Eh
Sum of electronic and thermal Free Energies -1484.713161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3038 -0.3745 -1.6748 6.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9121 -164.9100 -172.5564 1.2205 -0.0887 0.0752

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