GENERAL INFO

Title: 000132029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 O 9
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: -1642.05475959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4215 3.5087 0.0657 3.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8409 -187.9452 -204.4058 10.5629 -8.7600 3.3238

JOB |

Energies

Energy Value Units
SCF Done: -1642.05488056 Eh
Zero-point correction 0.444940 Eh
Thermal correction to Energy 0.475359 Eh
Thermal correction to Enthalpy 0.476303 Eh
Thermal correction to Gibbs Free Energy 0.383492 Eh
Sum of electronic and zero-point Energies -1641.609940 Eh
Sum of electronic and thermal Energies -1641.579522 Eh
Sum of electronic and thermal Enthalpies -1641.578577 Eh
Sum of electronic and thermal Free Energies -1641.671388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3857 -3.4750 -0.5127 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2920 -189.1307 -204.0311 -11.9635 6.4849 5.0643

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