GENERAL INFO

Title: 000276843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2O8
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: -1635.61403076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3028 9.7586 -0.4806 9.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3641 -241.0945 -200.2080 5.0451 17.9955 2.6489

JOB |

Energies

Energy Value Units
SCF Done: -1635.61400965 Eh
Zero-point correction 0.395851 Eh
Thermal correction to Energy 0.427755 Eh
Thermal correction to Enthalpy 0.428699 Eh
Thermal correction to Gibbs Free Energy 0.327515 Eh
Sum of electronic and zero-point Energies -1635.218159 Eh
Sum of electronic and thermal Energies -1635.186255 Eh
Sum of electronic and thermal Enthalpies -1635.185311 Eh
Sum of electronic and thermal Free Energies -1635.286495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -9.7749 -0.0426 9.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7606 -242.5944 -201.5393 -0.0193 -12.7649 0.2823

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