GENERAL INFO

Title: 000156637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 O 10
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: -1680.29569786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3240 4.2245 0.1537 5.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5466 -202.3177 -193.7674 -4.9077 -3.8528 13.3973

JOB |

Energies

Energy Value Units
SCF Done: -1680.29568320 Eh
Zero-point correction 0.464402 Eh
Thermal correction to Energy 0.496138 Eh
Thermal correction to Enthalpy 0.497082 Eh
Thermal correction to Gibbs Free Energy 0.400222 Eh
Sum of electronic and zero-point Energies -1679.831281 Eh
Sum of electronic and thermal Energies -1679.799546 Eh
Sum of electronic and thermal Enthalpies -1679.798602 Eh
Sum of electronic and thermal Free Energies -1679.895462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0777 4.3898 0.4261 5.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0649 -203.4529 -192.4675 -2.2444 -2.2671 13.3122

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