GENERAL INFO

Title: 000125321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1490.73342639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0744 0.8109 -0.2895 4.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8343 -190.9582 -169.0660 13.2905 0.4608 -10.9173

JOB |

Energies

Energy Value Units
SCF Done: -1490.73335738 Eh
Zero-point correction 0.428469 Eh
Thermal correction to Energy 0.457689 Eh
Thermal correction to Enthalpy 0.458634 Eh
Thermal correction to Gibbs Free Energy 0.367961 Eh
Sum of electronic and zero-point Energies -1490.304889 Eh
Sum of electronic and thermal Energies -1490.275668 Eh
Sum of electronic and thermal Enthalpies -1490.274724 Eh
Sum of electronic and thermal Free Energies -1490.365396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0990 0.7298 0.0433 4.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1865 -181.8150 -177.3600 -13.5052 5.3181 15.0951

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