GENERAL INFO

Title: 000276835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N4O10
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: -1815.42185081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 4.5393 0.0035 4.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6739 -258.1341 -210.9902 -0.0118 -6.4851 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1815.42186084 Eh
Zero-point correction 0.334532 Eh
Thermal correction to Energy 0.365675 Eh
Thermal correction to Enthalpy 0.366619 Eh
Thermal correction to Gibbs Free Energy 0.267011 Eh
Sum of electronic and zero-point Energies -1815.087329 Eh
Sum of electronic and thermal Energies -1815.056186 Eh
Sum of electronic and thermal Enthalpies -1815.055241 Eh
Sum of electronic and thermal Free Energies -1815.154850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.5392 -0.0036 4.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0649 -257.4426 -210.5994 0.0137 9.1566 0.0049

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