GENERAL INFO

Title: 000184173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1602.95469681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1074 0.5997 0.7161 0.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0977 -213.5872 -176.8869 -6.1668 -0.5523 25.2596

JOB |

Energies

Energy Value Units
SCF Done: -1602.95464776 Eh
Zero-point correction 0.430346 Eh
Thermal correction to Energy 0.460234 Eh
Thermal correction to Enthalpy 0.461178 Eh
Thermal correction to Gibbs Free Energy 0.368177 Eh
Sum of electronic and zero-point Energies -1602.524302 Eh
Sum of electronic and thermal Energies -1602.494414 Eh
Sum of electronic and thermal Enthalpies -1602.493470 Eh
Sum of electronic and thermal Free Energies -1602.586471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1187 -0.8353 0.4164 0.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9700 -189.2386 -199.0533 -11.1208 -7.8441 -29.7256

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