GENERAL INFO

Title: 000291329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28O6
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: -1418.87765314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1154 0.0147 0.4425 0.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5830 -163.2134 -149.2511 0.2000 -2.0128 0.4546

JOB |

Energies

Energy Value Units
SCF Done: -1418.87758794 Eh
Zero-point correction 0.472791 Eh
Thermal correction to Energy 0.504496 Eh
Thermal correction to Enthalpy 0.505440 Eh
Thermal correction to Gibbs Free Energy 0.409009 Eh
Sum of electronic and zero-point Energies -1418.404797 Eh
Sum of electronic and thermal Energies -1418.373092 Eh
Sum of electronic and thermal Enthalpies -1418.372148 Eh
Sum of electronic and thermal Free Energies -1418.468579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0297 -0.0307 -0.4559 0.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1478 -163.9188 -149.0893 -0.1190 0.2310 -0.5296

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