GENERAL INFO

Title: 000256583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO4
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: -933.828800215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3579 -2.5238 -2.1919 3.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6756 -115.8083 -116.9079 -4.3908 2.3623 11.0024

JOB |

Energies

Energy Value Units
SCF Done: -933.828713904 Eh
Zero-point correction 0.250261 Eh
Thermal correction to Energy 0.266467 Eh
Thermal correction to Enthalpy 0.267411 Eh
Thermal correction to Gibbs Free Energy 0.205413 Eh
Sum of electronic and zero-point Energies -933.578453 Eh
Sum of electronic and thermal Energies -933.562247 Eh
Sum of electronic and thermal Enthalpies -933.561303 Eh
Sum of electronic and thermal Free Energies -933.623301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 2.9927 1.5305 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9038 -109.3631 -123.4540 -1.5468 -4.4732 8.7238

Report data Creative Commons License
This HTML file Creative Commons License