GENERAL INFO

Title: 000257612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161708
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: -933.832096721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0542 8.3078 1.2233 11.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9512 -100.0194 -119.7228 -6.8212 -8.7736 -0.1117

JOB |

Energies

Energy Value Units
SCF Done: -933.832125053 Eh
Zero-point correction 0.248569 Eh
Thermal correction to Energy 0.266550 Eh
Thermal correction to Enthalpy 0.267494 Eh
Thermal correction to Gibbs Free Energy 0.200764 Eh
Sum of electronic and zero-point Energies -933.583556 Eh
Sum of electronic and thermal Energies -933.565575 Eh
Sum of electronic and thermal Enthalpies -933.564631 Eh
Sum of electronic and thermal Free Energies -933.631361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0510 -8.3783 -0.6120 11.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3437 -100.9562 -119.4925 8.0412 7.6599 -0.9342

Report data Creative Commons License
This HTML file Creative Commons License