GENERAL INFO

Title: 000078784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1376.89713275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6310 0.7637 2.4868 3.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9415 -160.8250 -169.6050 -4.2093 -6.4834 -19.5983

JOB |

Energies

Energy Value Units
SCF Done: -1376.89703998 Eh
Zero-point correction 0.425157 Eh
Thermal correction to Energy 0.454442 Eh
Thermal correction to Enthalpy 0.455386 Eh
Thermal correction to Gibbs Free Energy 0.357880 Eh
Sum of electronic and zero-point Energies -1376.471883 Eh
Sum of electronic and thermal Energies -1376.442598 Eh
Sum of electronic and thermal Enthalpies -1376.441654 Eh
Sum of electronic and thermal Free Energies -1376.539160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4950 1.0334 2.4744 3.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1906 -161.3635 -167.6407 -6.7670 -8.7693 -18.9964

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