GENERAL INFO

Title: 000254257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NO6
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: -1351.70668878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9293 5.5445 -4.2960 9.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5251 -175.5165 -170.6421 -12.6586 19.9142 -16.1876

JOB |

Energies

Energy Value Units
SCF Done: -1351.70661966 Eh
Zero-point correction 0.316549 Eh
Thermal correction to Energy 0.342667 Eh
Thermal correction to Enthalpy 0.343611 Eh
Thermal correction to Gibbs Free Energy 0.254734 Eh
Sum of electronic and zero-point Energies -1351.390070 Eh
Sum of electronic and thermal Energies -1351.363952 Eh
Sum of electronic and thermal Enthalpies -1351.363008 Eh
Sum of electronic and thermal Free Energies -1351.451886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1612 -5.9500 -4.7228 9.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7947 -176.8307 -177.3493 -14.2836 -18.0153 12.5854

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