GENERAL INFO

Title: 000228282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24O12
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: -1601.14707644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0575 -1.3631 -0.4911 2.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2282 -165.3152 -171.5492 1.8533 4.3795 -17.2455

JOB |

Energies

Energy Value Units
SCF Done: -1601.14701798 Eh
Zero-point correction 0.408255 Eh
Thermal correction to Energy 0.442192 Eh
Thermal correction to Enthalpy 0.443136 Eh
Thermal correction to Gibbs Free Energy 0.335919 Eh
Sum of electronic and zero-point Energies -1600.738763 Eh
Sum of electronic and thermal Energies -1600.704826 Eh
Sum of electronic and thermal Enthalpies -1600.703882 Eh
Sum of electronic and thermal Free Energies -1600.811099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8930 -1.7903 1.5261 2.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9859 -166.9643 -183.9286 9.5631 -1.6000 -8.1429

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