GENERAL INFO

Title: 000155031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1153.79987888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2388 2.7451 1.3728 3.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5339 -125.8311 -158.1503 -4.3836 -5.5945 -12.0950

JOB |

Energies

Energy Value Units
SCF Done: -1153.79977755 Eh
Zero-point correction 0.454308 Eh
Thermal correction to Energy 0.481143 Eh
Thermal correction to Enthalpy 0.482087 Eh
Thermal correction to Gibbs Free Energy 0.391838 Eh
Sum of electronic and zero-point Energies -1153.345470 Eh
Sum of electronic and thermal Energies -1153.318634 Eh
Sum of electronic and thermal Enthalpies -1153.317690 Eh
Sum of electronic and thermal Free Energies -1153.407940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 2.4949 -1.7906 3.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9888 -123.3339 -160.2688 4.2377 -6.7452 6.5487

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