GENERAL INFO

Title: 000191158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116274
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: -1418.98645052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5723 1.7283 -0.7776 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3065 -166.7290 -186.0967 9.0800 8.7263 -10.8786

JOB |

Energies

Energy Value Units
SCF Done: -1418.98646662 Eh
Zero-point correction 0.473546 Eh
Thermal correction to Energy 0.503652 Eh
Thermal correction to Enthalpy 0.504597 Eh
Thermal correction to Gibbs Free Energy 0.413298 Eh
Sum of electronic and zero-point Energies -1418.512920 Eh
Sum of electronic and thermal Energies -1418.482814 Eh
Sum of electronic and thermal Enthalpies -1418.481870 Eh
Sum of electronic and thermal Free Energies -1418.573169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4607 1.9190 -0.6861 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5180 -164.4682 -186.8928 8.0868 9.8156 -9.3829

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