GENERAL INFO

Title: 000276839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2O8
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: -1633.19415038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -11.2048 0.0023 11.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0208 -228.5921 -195.1547 0.0064 -4.5760 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -1633.19413048 Eh
Zero-point correction 0.353106 Eh
Thermal correction to Energy 0.380457 Eh
Thermal correction to Enthalpy 0.381401 Eh
Thermal correction to Gibbs Free Energy 0.289903 Eh
Sum of electronic and zero-point Energies -1632.841025 Eh
Sum of electronic and thermal Energies -1632.813674 Eh
Sum of electronic and thermal Enthalpies -1632.812730 Eh
Sum of electronic and thermal Free Energies -1632.904227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -11.2052 -0.0008 11.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7005 -226.7206 -195.4736 -0.0005 -2.6645 -0.0012

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