GENERAL INFO

Title: 000018689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13395
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: -1151.36771449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0396 0.7617 2.1328 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5933 -137.8001 -152.6118 -0.8213 -0.1518 13.6157

JOB |

Energies

Energy Value Units
SCF Done: -1151.36770124 Eh
Zero-point correction 0.406329 Eh
Thermal correction to Energy 0.433997 Eh
Thermal correction to Enthalpy 0.434941 Eh
Thermal correction to Gibbs Free Energy 0.343134 Eh
Sum of electronic and zero-point Energies -1150.961373 Eh
Sum of electronic and thermal Energies -1150.933704 Eh
Sum of electronic and thermal Enthalpies -1150.932760 Eh
Sum of electronic and thermal Free Energies -1151.024567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0964 -0.9145 2.0702 2.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5324 -135.9438 -154.6199 -0.0622 1.8494 -12.2105

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