GENERAL INFO

Title: 000128785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1752.73496206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -8.3478 0.0055 8.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3143 -228.7647 -191.2895 -0.0488 -12.0038 0.0464

JOB |

Energies

Energy Value Units
SCF Done: -1752.73492215 Eh
Zero-point correction 0.408399 Eh
Thermal correction to Energy 0.440567 Eh
Thermal correction to Enthalpy 0.441511 Eh
Thermal correction to Gibbs Free Energy 0.342565 Eh
Sum of electronic and zero-point Energies -1752.326523 Eh
Sum of electronic and thermal Energies -1752.294356 Eh
Sum of electronic and thermal Enthalpies -1752.293411 Eh
Sum of electronic and thermal Free Energies -1752.392357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -8.3479 0.0015 8.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7005 -228.1308 -191.9046 -0.0030 -11.5189 -0.0038

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