GENERAL INFO

Title: 000109728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1376.61441976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4122 2.0367 1.4262 2.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7070 -131.4072 -163.0545 -15.1292 -3.8191 -1.1023

JOB |

Energies

Energy Value Units
SCF Done: -1376.61444701 Eh
Zero-point correction 0.408763 Eh
Thermal correction to Energy 0.438190 Eh
Thermal correction to Enthalpy 0.439134 Eh
Thermal correction to Gibbs Free Energy 0.342216 Eh
Sum of electronic and zero-point Energies -1376.205684 Eh
Sum of electronic and thermal Energies -1376.176257 Eh
Sum of electronic and thermal Enthalpies -1376.175313 Eh
Sum of electronic and thermal Free Energies -1376.272231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3841 -2.0418 1.4266 2.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6665 -143.5067 -163.4795 -13.8455 3.4915 2.6699

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