GENERAL INFO

Title: 000119313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 5 O 8
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: -1721.98388400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3220 2.1789 6.9532 10.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3319 -222.9694 -199.5265 33.2478 -9.3003 1.8518

JOB |

Energies

Energy Value Units
SCF Done: -1721.98387219 Eh
Zero-point correction 0.373614 Eh
Thermal correction to Energy 0.402422 Eh
Thermal correction to Enthalpy 0.403366 Eh
Thermal correction to Gibbs Free Energy 0.314932 Eh
Sum of electronic and zero-point Energies -1721.610258 Eh
Sum of electronic and thermal Energies -1721.581450 Eh
Sum of electronic and thermal Enthalpies -1721.580506 Eh
Sum of electronic and thermal Free Energies -1721.668940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1100 2.9766 5.6649 10.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9519 -203.5849 -201.5827 35.8895 -1.9660 -10.9064

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