GENERAL INFO

Title: 000242025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O9
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: -1567.03295670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1781 -4.7737 0.2057 7.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8789 -202.7140 -181.9887 4.3407 -4.9864 4.0862

JOB |

Energies

Energy Value Units
SCF Done: -1567.03283919 Eh
Zero-point correction 0.452296 Eh
Thermal correction to Energy 0.484399 Eh
Thermal correction to Enthalpy 0.485343 Eh
Thermal correction to Gibbs Free Energy 0.389290 Eh
Sum of electronic and zero-point Energies -1566.580543 Eh
Sum of electronic and thermal Energies -1566.548440 Eh
Sum of electronic and thermal Enthalpies -1566.547496 Eh
Sum of electronic and thermal Free Energies -1566.643549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1756 -4.6774 0.9933 7.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1559 -203.5145 -181.2820 -5.4425 -3.9278 2.0031

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