GENERAL INFO

Title: 000268782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3
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: -1029.29514511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7660 7.1777 0.1306 10.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9221 -133.7450 -140.5296 -3.3182 0.0136 -0.0482

JOB |

Energies

Energy Value Units
SCF Done: -1029.29513854 Eh
Zero-point correction 0.298587 Eh
Thermal correction to Energy 0.318918 Eh
Thermal correction to Enthalpy 0.319862 Eh
Thermal correction to Gibbs Free Energy 0.246200 Eh
Sum of electronic and zero-point Energies -1028.996552 Eh
Sum of electronic and thermal Energies -1028.976220 Eh
Sum of electronic and thermal Enthalpies -1028.975276 Eh
Sum of electronic and thermal Free Energies -1029.048939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7175 -7.2308 0.0047 10.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8027 -133.1936 -140.5246 -3.4571 -0.2375 0.0392

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