GENERAL INFO

Title: 000250311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO5
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: -1006.55379694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0541 2.5701 0.1716 11.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6550 -117.8939 -122.4022 -3.1188 -0.2264 -0.3608

JOB |

Energies

Energy Value Units
SCF Done: -1006.55380341 Eh
Zero-point correction 0.208173 Eh
Thermal correction to Energy 0.223522 Eh
Thermal correction to Enthalpy 0.224466 Eh
Thermal correction to Gibbs Free Energy 0.164074 Eh
Sum of electronic and zero-point Energies -1006.345631 Eh
Sum of electronic and thermal Energies -1006.330281 Eh
Sum of electronic and thermal Enthalpies -1006.329337 Eh
Sum of electronic and thermal Free Energies -1006.389730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0409 -2.6328 0.0135 11.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5550 -117.9385 -122.3137 -2.8235 -0.0710 0.7087

Report data Creative Commons License
This HTML file Creative Commons License