GENERAL INFO

Title: 000111268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1371.92634939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5860 -2.7697 0.2193 3.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6314 -193.1685 -145.6402 3.3251 -4.9483 -6.3861

JOB |

Energies

Energy Value Units
SCF Done: -1371.92632775 Eh
Zero-point correction 0.333172 Eh
Thermal correction to Energy 0.360318 Eh
Thermal correction to Enthalpy 0.361262 Eh
Thermal correction to Gibbs Free Energy 0.267823 Eh
Sum of electronic and zero-point Energies -1371.593156 Eh
Sum of electronic and thermal Energies -1371.566010 Eh
Sum of electronic and thermal Enthalpies -1371.565065 Eh
Sum of electronic and thermal Free Energies -1371.658505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5175 2.8351 0.1812 3.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7938 -193.4988 -145.5033 2.9653 4.6573 6.3522

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