GENERAL INFO

Title: 000105685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 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: -1416.55004094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4469 3.0396 2.8745 6.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7228 -176.7590 -178.7484 6.9383 1.4182 -11.7197

JOB |

Energies

Energy Value Units
SCF Done: -1416.54993996 Eh
Zero-point correction 0.429122 Eh
Thermal correction to Energy 0.459244 Eh
Thermal correction to Enthalpy 0.460188 Eh
Thermal correction to Gibbs Free Energy 0.359848 Eh
Sum of electronic and zero-point Energies -1416.120818 Eh
Sum of electronic and thermal Energies -1416.090696 Eh
Sum of electronic and thermal Enthalpies -1416.089752 Eh
Sum of electronic and thermal Free Energies -1416.190092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5800 0.5354 3.9679 6.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3186 -167.1910 -188.4859 2.8510 -7.9412 -4.7040

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