GENERAL INFO

Title: 000015668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1493.18746518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8162 4.2899 5.7076 7.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8578 -183.7373 -173.0406 -4.1507 16.7437 -0.5188

JOB |

Energies

Energy Value Units
SCF Done: -1493.18749965 Eh
Zero-point correction 0.466038 Eh
Thermal correction to Energy 0.499132 Eh
Thermal correction to Enthalpy 0.500076 Eh
Thermal correction to Gibbs Free Energy 0.398735 Eh
Sum of electronic and zero-point Energies -1492.721462 Eh
Sum of electronic and thermal Energies -1492.688367 Eh
Sum of electronic and thermal Enthalpies -1492.687423 Eh
Sum of electronic and thermal Free Energies -1492.788764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0775 -2.5537 6.1871 7.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1459 -180.3592 -167.1113 -10.2580 -17.6631 5.5514

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