GENERAL INFO

Title: 000161922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 O 4
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: -1306.71397119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5073 -2.4958 -0.2902 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3639 -173.8479 -169.5458 -18.4355 14.5930 6.3518

JOB |

Energies

Energy Value Units
SCF Done: -1306.71388092 Eh
Zero-point correction 0.474694 Eh
Thermal correction to Energy 0.502968 Eh
Thermal correction to Enthalpy 0.503913 Eh
Thermal correction to Gibbs Free Energy 0.411837 Eh
Sum of electronic and zero-point Energies -1306.239187 Eh
Sum of electronic and thermal Energies -1306.210913 Eh
Sum of electronic and thermal Enthalpies -1306.209968 Eh
Sum of electronic and thermal Free Energies -1306.302044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7500 -1.9889 -0.3408 5.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8170 -169.9529 -169.1113 -15.3575 15.0049 4.2989

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