GENERAL INFO

Title: 000290773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N4O9
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: -1743.00644911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4926 3.2062 -1.4000 6.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2656 -226.7970 -207.4659 2.9833 -17.6362 -17.5689

JOB |

Energies

Energy Value Units
SCF Done: -1743.00641577 Eh
Zero-point correction 0.381326 Eh
Thermal correction to Energy 0.412125 Eh
Thermal correction to Enthalpy 0.413070 Eh
Thermal correction to Gibbs Free Energy 0.312389 Eh
Sum of electronic and zero-point Energies -1742.625089 Eh
Sum of electronic and thermal Energies -1742.594290 Eh
Sum of electronic and thermal Enthalpies -1742.593346 Eh
Sum of electronic and thermal Free Energies -1742.694027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8784 -2.1703 -1.7753 6.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2139 -236.0644 -202.2820 -4.6906 19.1256 5.7251

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