GENERAL INFO

Title: 000090504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 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: -1418.92557008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 1.2813 -0.0027 1.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5606 -167.3005 -164.8047 0.1533 12.5358 -0.0396

JOB |

Energies

Energy Value Units
SCF Done: -1418.92556488 Eh
Zero-point correction 0.471939 Eh
Thermal correction to Energy 0.503610 Eh
Thermal correction to Enthalpy 0.504554 Eh
Thermal correction to Gibbs Free Energy 0.401495 Eh
Sum of electronic and zero-point Energies -1418.453626 Eh
Sum of electronic and thermal Energies -1418.421955 Eh
Sum of electronic and thermal Enthalpies -1418.421011 Eh
Sum of electronic and thermal Free Energies -1418.524070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -1.2813 0.0054 1.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2996 -167.3580 -165.0651 -0.0331 -13.1691 -0.0042

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