GENERAL INFO

Title: 000256418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O5
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: -1265.35582174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1717 1.3647 -2.2073 3.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4824 -164.3975 -167.0829 11.0440 15.6333 -1.0240

JOB |

Energies

Energy Value Units
SCF Done: -1265.35581727 Eh
Zero-point correction 0.411754 Eh
Thermal correction to Energy 0.440003 Eh
Thermal correction to Enthalpy 0.440947 Eh
Thermal correction to Gibbs Free Energy 0.349867 Eh
Sum of electronic and zero-point Energies -1264.944063 Eh
Sum of electronic and thermal Energies -1264.915814 Eh
Sum of electronic and thermal Enthalpies -1264.914870 Eh
Sum of electronic and thermal Free Energies -1265.005950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1521 -0.9124 2.4464 3.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9945 -163.8563 -165.8347 -14.2291 -14.2744 -0.7762

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