GENERAL INFO

Title: 000158480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 8
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: -1455.09674264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 -6.3078 1.9792 6.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7587 -176.1101 -179.7444 20.2237 -0.1862 2.3217

JOB |

Energies

Energy Value Units
SCF Done: -1455.09673051 Eh
Zero-point correction 0.468331 Eh
Thermal correction to Energy 0.497359 Eh
Thermal correction to Enthalpy 0.498303 Eh
Thermal correction to Gibbs Free Energy 0.409950 Eh
Sum of electronic and zero-point Energies -1454.628400 Eh
Sum of electronic and thermal Energies -1454.599371 Eh
Sum of electronic and thermal Enthalpies -1454.598427 Eh
Sum of electronic and thermal Free Energies -1454.686780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7698 -5.0154 4.2508 6.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0059 -177.0054 -181.4873 18.0841 -7.6119 1.3944

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