GENERAL INFO

Title: 000298257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O12
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: -1561.88132505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1245 3.4755 3.2364 5.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0944 -159.3041 -175.8422 -2.3463 2.2954 4.6647

JOB |

Energies

Energy Value Units
SCF Done: -1561.88132748 Eh
Zero-point correction 0.381242 Eh
Thermal correction to Energy 0.414088 Eh
Thermal correction to Enthalpy 0.415032 Eh
Thermal correction to Gibbs Free Energy 0.310370 Eh
Sum of electronic and zero-point Energies -1561.500085 Eh
Sum of electronic and thermal Energies -1561.467239 Eh
Sum of electronic and thermal Enthalpies -1561.466295 Eh
Sum of electronic and thermal Free Energies -1561.570958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8796 -0.3874 -4.8362 5.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8839 -171.1152 -161.7503 5.0642 -1.4858 8.0870

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