GENERAL INFO

Title: 000128243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1266.71607678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9978 -0.0634 -0.7972 3.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4049 -152.7440 -159.9605 1.0882 -24.3903 -11.0263

JOB |

Energies

Energy Value Units
SCF Done: -1266.71600469 Eh
Zero-point correction 0.455558 Eh
Thermal correction to Energy 0.481376 Eh
Thermal correction to Enthalpy 0.482321 Eh
Thermal correction to Gibbs Free Energy 0.400822 Eh
Sum of electronic and zero-point Energies -1266.260447 Eh
Sum of electronic and thermal Energies -1266.234628 Eh
Sum of electronic and thermal Enthalpies -1266.233684 Eh
Sum of electronic and thermal Free Energies -1266.315183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9484 0.1880 0.9479 3.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9729 -153.7927 -161.6256 1.3267 27.4850 -12.0490

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