GENERAL INFO

Title: 000281557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2O5
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: -1217.78970672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2030 5.7536 2.3497 6.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2407 -158.6163 -142.8320 7.2176 -13.8405 -1.9546

JOB |

Energies

Energy Value Units
SCF Done: -1217.78974762 Eh
Zero-point correction 0.316498 Eh
Thermal correction to Energy 0.339475 Eh
Thermal correction to Enthalpy 0.340419 Eh
Thermal correction to Gibbs Free Energy 0.261482 Eh
Sum of electronic and zero-point Energies -1217.473250 Eh
Sum of electronic and thermal Energies -1217.450273 Eh
Sum of electronic and thermal Enthalpies -1217.449328 Eh
Sum of electronic and thermal Free Energies -1217.528266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7913 5.5279 2.9806 6.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9812 -159.4227 -143.2254 7.4038 -12.8949 -3.1767

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