GENERAL INFO

Title: 000273303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O9
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: -1652.05673375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6070 0.8179 2.3408 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9179 -203.7918 -180.0600 -14.1640 7.9252 3.4048

JOB |

Energies

Energy Value Units
SCF Done: -1652.05676866 Eh
Zero-point correction 0.402434 Eh
Thermal correction to Energy 0.434261 Eh
Thermal correction to Enthalpy 0.435205 Eh
Thermal correction to Gibbs Free Energy 0.332028 Eh
Sum of electronic and zero-point Energies -1651.654335 Eh
Sum of electronic and thermal Energies -1651.622508 Eh
Sum of electronic and thermal Enthalpies -1651.621564 Eh
Sum of electronic and thermal Free Energies -1651.724741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7233 -1.1242 -2.0105 4.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1251 -194.6240 -188.5562 16.8062 -1.9449 11.7057

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