GENERAL INFO

Title: 000115158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1526.84987460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3047 3.2092 4.3704 5.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8164 -167.7466 -191.9667 9.8178 -5.3699 -4.3353

JOB |

Energies

Energy Value Units
SCF Done: -1526.84985792 Eh
Zero-point correction 0.418393 Eh
Thermal correction to Energy 0.447802 Eh
Thermal correction to Enthalpy 0.448746 Eh
Thermal correction to Gibbs Free Energy 0.355719 Eh
Sum of electronic and zero-point Energies -1526.431465 Eh
Sum of electronic and thermal Energies -1526.402056 Eh
Sum of electronic and thermal Enthalpies -1526.401112 Eh
Sum of electronic and thermal Free Energies -1526.494139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2937 3.9929 -3.6696 5.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3394 -163.9860 -187.8348 -12.8796 -9.1293 10.8225

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