GENERAL INFO

Title: 000128077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 O 10
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: -1754.03474046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1387 2.7514 2.5836 3.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9509 -183.4122 -226.6872 0.4374 -32.8831 -10.9898

JOB |

Energies

Energy Value Units
SCF Done: -1754.03461730 Eh
Zero-point correction 0.433373 Eh
Thermal correction to Energy 0.464502 Eh
Thermal correction to Enthalpy 0.465447 Eh
Thermal correction to Gibbs Free Energy 0.368863 Eh
Sum of electronic and zero-point Energies -1753.601244 Eh
Sum of electronic and thermal Energies -1753.570115 Eh
Sum of electronic and thermal Enthalpies -1753.569171 Eh
Sum of electronic and thermal Free Energies -1753.665755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1334 -2.0553 -3.1679 3.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7694 -180.2337 -227.9216 -7.1025 33.0553 -0.6756

Report data Creative Commons License
This HTML file Creative Commons License