GENERAL INFO

Title: 000276844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174465
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: -1635.59175514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 14.0503 -0.0486 14.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4182 -202.9922 -204.3532 -0.0966 -25.0000 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -1635.59180306 Eh
Zero-point correction 0.394305 Eh
Thermal correction to Energy 0.426621 Eh
Thermal correction to Enthalpy 0.427565 Eh
Thermal correction to Gibbs Free Energy 0.325334 Eh
Sum of electronic and zero-point Energies -1635.197498 Eh
Sum of electronic and thermal Energies -1635.165182 Eh
Sum of electronic and thermal Enthalpies -1635.164238 Eh
Sum of electronic and thermal Free Energies -1635.266469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -14.0505 0.0019 14.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0227 -197.9007 -200.7433 0.0089 27.8883 -0.0241

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