GENERAL INFO

Title: 000155656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -1543.90286402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3237 0.9456 -1.1765 4.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5670 -171.7538 -181.1518 -18.4966 -22.3531 2.4628

JOB |

Energies

Energy Value Units
SCF Done: -1543.90281730 Eh
Zero-point correction 0.413059 Eh
Thermal correction to Energy 0.443769 Eh
Thermal correction to Enthalpy 0.444713 Eh
Thermal correction to Gibbs Free Energy 0.345058 Eh
Sum of electronic and zero-point Energies -1543.489758 Eh
Sum of electronic and thermal Energies -1543.459049 Eh
Sum of electronic and thermal Enthalpies -1543.458104 Eh
Sum of electronic and thermal Free Energies -1543.557759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2796 -0.1060 1.6284 4.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3183 -174.4861 -180.3062 26.6998 -5.0436 4.8189

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