GENERAL INFO

Title: 000221865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N3O4
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: -1235.73347004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9081 -2.7210 0.0243 9.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3043 -148.6793 -161.0281 -4.3827 -9.9290 -8.3261

JOB |

Energies

Energy Value Units
SCF Done: -1235.73341268 Eh
Zero-point correction 0.332949 Eh
Thermal correction to Energy 0.355640 Eh
Thermal correction to Enthalpy 0.356584 Eh
Thermal correction to Gibbs Free Energy 0.278188 Eh
Sum of electronic and zero-point Energies -1235.400463 Eh
Sum of electronic and thermal Energies -1235.377772 Eh
Sum of electronic and thermal Enthalpies -1235.376828 Eh
Sum of electronic and thermal Free Energies -1235.455225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3079 -0.1086 0.3145 9.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1720 -162.0578 -152.2629 15.0820 -0.6352 9.7321

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