GENERAL INFO

Title: 000191023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 6
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: -1151.39949875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8290 -3.0355 -0.4784 4.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3056 -151.9901 -143.7995 13.1760 -7.8830 -1.8603

JOB |

Energies

Energy Value Units
SCF Done: -1151.39942645 Eh
Zero-point correction 0.419619 Eh
Thermal correction to Energy 0.441120 Eh
Thermal correction to Enthalpy 0.442064 Eh
Thermal correction to Gibbs Free Energy 0.367176 Eh
Sum of electronic and zero-point Energies -1150.979807 Eh
Sum of electronic and thermal Energies -1150.958307 Eh
Sum of electronic and thermal Enthalpies -1150.957363 Eh
Sum of electronic and thermal Free Energies -1151.032251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8503 -2.9283 -0.8682 4.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0707 -151.5930 -144.8245 14.3820 -5.5667 -3.0101

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