GENERAL INFO

Title: 000188516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 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: -1453.51864744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4698 2.5234 0.9912 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1100 -187.5419 -168.9816 15.4802 -16.7892 2.1582

JOB |

Energies

Energy Value Units
SCF Done: -1453.51866647 Eh
Zero-point correction 0.413155 Eh
Thermal correction to Energy 0.442203 Eh
Thermal correction to Enthalpy 0.443147 Eh
Thermal correction to Gibbs Free Energy 0.353495 Eh
Sum of electronic and zero-point Energies -1453.105511 Eh
Sum of electronic and thermal Energies -1453.076463 Eh
Sum of electronic and thermal Enthalpies -1453.075519 Eh
Sum of electronic and thermal Free Energies -1453.165171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4963 1.3678 -2.3350 2.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8327 -168.9162 -187.9953 -14.0414 -18.6088 0.8243

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