GENERAL INFO

Title: 000073204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44946
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: -1418.95736860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3742 0.5039 2.9476 4.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9444 -147.3924 -187.5967 -31.3419 3.5253 13.1823

JOB |

Energies

Energy Value Units
SCF Done: -1418.95736151 Eh
Zero-point correction 0.470693 Eh
Thermal correction to Energy 0.502735 Eh
Thermal correction to Enthalpy 0.503679 Eh
Thermal correction to Gibbs Free Energy 0.404239 Eh
Sum of electronic and zero-point Energies -1418.486668 Eh
Sum of electronic and thermal Energies -1418.454627 Eh
Sum of electronic and thermal Enthalpies -1418.453683 Eh
Sum of electronic and thermal Free Energies -1418.553122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2902 -1.9785 3.3417 4.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2479 -178.0718 -187.4892 -27.4599 -3.2651 -9.5780

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