GENERAL INFO

Title: 000053183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 6
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: -1068.12387008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4807 7.1792 -3.5400 8.1403

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5421 -120.3313 -129.9133 0.3476 14.6548 -1.9540

JOB |

Energies

Energy Value Units
SCF Done: -1068.12387566 Eh
Zero-point correction 0.267549 Eh
Thermal correction to Energy 0.287482 Eh
Thermal correction to Enthalpy 0.288427 Eh
Thermal correction to Gibbs Free Energy 0.216721 Eh
Sum of electronic and zero-point Energies -1067.856327 Eh
Sum of electronic and thermal Energies -1067.836393 Eh
Sum of electronic and thermal Enthalpies -1067.835449 Eh
Sum of electronic and thermal Free Energies -1067.907155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0517 7.8772 -0.0059 8.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1148 -119.9103 -128.8559 5.7711 13.6061 -1.4005

Report data Creative Commons License
This HTML file Creative Commons License