GENERAL INFO

Title: 000090002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 6
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: -1486.80698345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4411 2.4602 0.3384 4.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3031 -166.5547 -185.8831 -13.5043 -10.8539 12.9474

JOB |

Energies

Energy Value Units
SCF Done: -1486.80698930 Eh
Zero-point correction 0.414999 Eh
Thermal correction to Energy 0.442872 Eh
Thermal correction to Enthalpy 0.443816 Eh
Thermal correction to Gibbs Free Energy 0.354790 Eh
Sum of electronic and zero-point Energies -1486.391990 Eh
Sum of electronic and thermal Energies -1486.364117 Eh
Sum of electronic and thermal Enthalpies -1486.363173 Eh
Sum of electronic and thermal Free Energies -1486.452200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4798 -2.3968 -0.3928 4.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0241 -160.5806 -191.9235 -17.2111 4.9861 -4.5484

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