GENERAL INFO

Title: 000274304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O5
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: -1255.67821807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4038 -3.2800 -0.6283 4.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7106 -166.2650 -153.8542 29.5941 0.2659 1.7209

JOB |

Energies

Energy Value Units
SCF Done: -1255.67826012 Eh
Zero-point correction 0.322685 Eh
Thermal correction to Energy 0.344883 Eh
Thermal correction to Enthalpy 0.345828 Eh
Thermal correction to Gibbs Free Energy 0.269897 Eh
Sum of electronic and zero-point Energies -1255.355575 Eh
Sum of electronic and thermal Energies -1255.333377 Eh
Sum of electronic and thermal Enthalpies -1255.332432 Eh
Sum of electronic and thermal Free Energies -1255.408364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5611 3.1701 0.0934 4.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0494 -163.4150 -155.1908 28.8099 4.9360 -5.9511

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