GENERAL INFO

Title: 000276842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2O6
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: -1485.32130801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -14.8465 0.0038 14.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7629 -189.3175 -188.8690 0.0056 9.5492 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -1485.32131401 Eh
Zero-point correction 0.388392 Eh
Thermal correction to Energy 0.417797 Eh
Thermal correction to Enthalpy 0.418741 Eh
Thermal correction to Gibbs Free Energy 0.323149 Eh
Sum of electronic and zero-point Energies -1484.932922 Eh
Sum of electronic and thermal Energies -1484.903517 Eh
Sum of electronic and thermal Enthalpies -1484.902573 Eh
Sum of electronic and thermal Free Energies -1484.998165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -14.8464 0.0016 14.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1350 -185.5258 -188.4977 0.0077 9.9069 0.0078

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