GENERAL INFO

Title: 000295528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20O5
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: -1377.16652884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9971 -2.0960 0.9497 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7444 -197.7362 -176.0568 -1.6999 -5.9181 -0.5942

JOB |

Energies

Energy Value Units
SCF Done: -1377.16660524 Eh
Zero-point correction 0.390263 Eh
Thermal correction to Energy 0.415924 Eh
Thermal correction to Enthalpy 0.416868 Eh
Thermal correction to Gibbs Free Energy 0.333787 Eh
Sum of electronic and zero-point Energies -1376.776343 Eh
Sum of electronic and thermal Energies -1376.750681 Eh
Sum of electronic and thermal Enthalpies -1376.749737 Eh
Sum of electronic and thermal Free Energies -1376.832818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9672 2.1723 0.8686 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5376 -197.3508 -176.4915 0.0591 4.5871 0.5413

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