GENERAL INFO

Title: 000068749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 5
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: -992.965968734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3686 2.1022 0.6090 2.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6870 -108.9062 -122.3359 -0.2866 -2.0101 3.0375

JOB |

Energies

Energy Value Units
SCF Done: -992.965931444 Eh
Zero-point correction 0.261712 Eh
Thermal correction to Energy 0.280683 Eh
Thermal correction to Enthalpy 0.281627 Eh
Thermal correction to Gibbs Free Energy 0.213494 Eh
Sum of electronic and zero-point Energies -992.704219 Eh
Sum of electronic and thermal Energies -992.685249 Eh
Sum of electronic and thermal Enthalpies -992.684305 Eh
Sum of electronic and thermal Free Energies -992.752437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3787 -2.1293 0.4782 2.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4540 -108.2472 -122.7243 -0.7663 0.8129 -2.4853

Report data Creative Commons License
This HTML file Creative Commons License