GENERAL INFO

Title: 000012548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1027.72283554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1835 2.0711 -0.0746 4.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1219 -131.0347 -121.9704 0.0776 0.2916 0.1622

JOB |

Energies

Energy Value Units
SCF Done: -1027.72284225 Eh
Zero-point correction 0.217441 Eh
Thermal correction to Energy 0.235066 Eh
Thermal correction to Enthalpy 0.236010 Eh
Thermal correction to Gibbs Free Energy 0.172216 Eh
Sum of electronic and zero-point Energies -1027.505401 Eh
Sum of electronic and thermal Energies -1027.487777 Eh
Sum of electronic and thermal Enthalpies -1027.486832 Eh
Sum of electronic and thermal Free Energies -1027.550626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1629 2.1118 0.0806 4.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9213 -131.2271 -121.9691 0.2795 0.3642 -0.1578

Report data Creative Commons License
This HTML file Creative Commons License