GENERAL INFO

Title: 000226264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N2O7
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: -1521.49396225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0175 -2.4329 0.4489 2.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6487 -158.8450 -189.5774 5.0302 -8.9139 -4.5605

JOB |

Energies

Energy Value Units
SCF Done: -1521.49395588 Eh
Zero-point correction 0.367977 Eh
Thermal correction to Energy 0.396657 Eh
Thermal correction to Enthalpy 0.397601 Eh
Thermal correction to Gibbs Free Energy 0.302434 Eh
Sum of electronic and zero-point Energies -1521.125979 Eh
Sum of electronic and thermal Energies -1521.097299 Eh
Sum of electronic and thermal Enthalpies -1521.096355 Eh
Sum of electronic and thermal Free Energies -1521.191522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9768 -2.4750 0.2763 2.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3149 -158.1620 -190.0947 5.2085 -8.4896 -2.2050

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