GENERAL INFO

Title: 000298241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24O7
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: -1529.79944644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 -1.7355 -2.2809 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0177 -178.5132 -198.3222 14.2377 -6.2397 -6.7272

JOB |

Energies

Energy Value Units
SCF Done: -1529.79942868 Eh
Zero-point correction 0.443890 Eh
Thermal correction to Energy 0.473050 Eh
Thermal correction to Enthalpy 0.473994 Eh
Thermal correction to Gibbs Free Energy 0.377758 Eh
Sum of electronic and zero-point Energies -1529.355538 Eh
Sum of electronic and thermal Energies -1529.326379 Eh
Sum of electronic and thermal Enthalpies -1529.325435 Eh
Sum of electronic and thermal Free Energies -1529.421671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1655 1.0808 -2.6498 2.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2672 -178.7010 -199.6399 13.0258 5.1223 1.3653

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