GENERAL INFO

Title: 000267497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165151
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: -1255.77231448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3336 -1.3604 -2.8700 7.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9322 -162.6842 -159.2485 -7.8861 15.3816 -2.1595

JOB |

Energies

Energy Value Units
SCF Done: -1255.77231310 Eh
Zero-point correction 0.322477 Eh
Thermal correction to Energy 0.344417 Eh
Thermal correction to Enthalpy 0.345361 Eh
Thermal correction to Gibbs Free Energy 0.272244 Eh
Sum of electronic and zero-point Energies -1255.449836 Eh
Sum of electronic and thermal Energies -1255.427896 Eh
Sum of electronic and thermal Enthalpies -1255.426952 Eh
Sum of electronic and thermal Free Energies -1255.500069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3523 1.3071 2.8464 7.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9790 -163.0914 -159.1795 6.9924 -15.2998 -1.3525

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