GENERAL INFO

Title: 000201766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1373.68692611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1632 0.7633 2.1018 2.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3810 -174.9147 -154.0705 6.1834 14.5907 -8.3345

JOB |

Energies

Energy Value Units
SCF Done: -1373.68683856 Eh
Zero-point correction 0.420162 Eh
Thermal correction to Energy 0.446883 Eh
Thermal correction to Enthalpy 0.447827 Eh
Thermal correction to Gibbs Free Energy 0.360011 Eh
Sum of electronic and zero-point Energies -1373.266676 Eh
Sum of electronic and thermal Energies -1373.239956 Eh
Sum of electronic and thermal Enthalpies -1373.239012 Eh
Sum of electronic and thermal Free Energies -1373.326827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2951 -0.0965 2.2205 2.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5686 -166.0213 -164.8167 -0.9021 14.6251 -13.5598

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