GENERAL INFO

Title: 000245340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14N2O7
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: -1442.77019923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4361 2.5955 -1.5212 9.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5720 -162.4980 -197.3134 6.2005 -4.1888 -11.2452

JOB |

Energies

Energy Value Units
SCF Done: -1442.77018805 Eh
Zero-point correction 0.310381 Eh
Thermal correction to Energy 0.335900 Eh
Thermal correction to Enthalpy 0.336844 Eh
Thermal correction to Gibbs Free Energy 0.248917 Eh
Sum of electronic and zero-point Energies -1442.459807 Eh
Sum of electronic and thermal Energies -1442.434288 Eh
Sum of electronic and thermal Enthalpies -1442.433344 Eh
Sum of electronic and thermal Free Energies -1442.521271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4597 0.6536 2.8585 9.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3790 -200.1891 -159.3938 0.5598 6.5652 -4.4726

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