GENERAL INFO

Title: 000260519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O10
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: -1448.38303144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 -0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5357 -152.5092 -173.4866 0.0186 0.0169 -18.6127

JOB |

Energies

Energy Value Units
SCF Done: -1448.38303712 Eh
Zero-point correction 0.354064 Eh
Thermal correction to Energy 0.385487 Eh
Thermal correction to Enthalpy 0.386431 Eh
Thermal correction to Gibbs Free Energy 0.285998 Eh
Sum of electronic and zero-point Energies -1448.028973 Eh
Sum of electronic and thermal Energies -1447.997550 Eh
Sum of electronic and thermal Enthalpies -1447.996606 Eh
Sum of electronic and thermal Free Energies -1448.097039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5354 -153.3464 -172.6491 -0.0002 0.0003 -19.0608

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