GENERAL INFO

Title: 000242319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28O8
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: -1493.09800257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8414 2.8572 0.3913 3.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8831 -169.7851 -177.1402 12.5874 -5.7573 16.1997

JOB |

Energies

Energy Value Units
SCF Done: -1493.09797617 Eh
Zero-point correction 0.469528 Eh
Thermal correction to Energy 0.502136 Eh
Thermal correction to Enthalpy 0.503080 Eh
Thermal correction to Gibbs Free Energy 0.403625 Eh
Sum of electronic and zero-point Energies -1492.628449 Eh
Sum of electronic and thermal Energies -1492.595841 Eh
Sum of electronic and thermal Enthalpies -1492.594896 Eh
Sum of electronic and thermal Free Energies -1492.694351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9332 2.8253 0.4138 3.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3754 -171.7110 -175.3378 13.5156 -5.5320 15.4282

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