GENERAL INFO

Title: 000135250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1596.81871892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3700 1.8913 -2.3167 3.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5841 -167.6208 -196.0167 17.6762 -0.2241 3.1912

JOB |

Energies

Energy Value Units
SCF Done: -1596.81865266 Eh
Zero-point correction 0.387736 Eh
Thermal correction to Energy 0.415147 Eh
Thermal correction to Enthalpy 0.416092 Eh
Thermal correction to Gibbs Free Energy 0.328705 Eh
Sum of electronic and zero-point Energies -1596.430916 Eh
Sum of electronic and thermal Energies -1596.403505 Eh
Sum of electronic and thermal Enthalpies -1596.402561 Eh
Sum of electronic and thermal Free Energies -1596.489948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4389 1.8049 -2.3726 3.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5390 -167.1211 -196.2055 17.8095 -1.8215 2.6627

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