GENERAL INFO

Title: 000214701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O5
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: -1257.02574159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8004 0.6062 0.7627 1.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1853 -156.1020 -138.9352 3.5290 -0.9317 -4.1537

JOB |

Energies

Energy Value Units
SCF Done: -1257.02567898 Eh
Zero-point correction 0.342728 Eh
Thermal correction to Energy 0.367098 Eh
Thermal correction to Enthalpy 0.368042 Eh
Thermal correction to Gibbs Free Energy 0.282877 Eh
Sum of electronic and zero-point Energies -1256.682951 Eh
Sum of electronic and thermal Energies -1256.658581 Eh
Sum of electronic and thermal Enthalpies -1256.657637 Eh
Sum of electronic and thermal Free Energies -1256.742802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9451 -0.3259 0.7678 1.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3002 -156.1875 -139.7314 0.4265 1.7957 5.3405

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