GENERAL INFO

Title: 000014926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -1156.16322985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4890 -0.3907 -0.5280 3.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4888 -143.1069 -150.1120 1.3851 2.2775 -11.8744

JOB |

Energies

Energy Value Units
SCF Done: -1156.16318240 Eh
Zero-point correction 0.501350 Eh
Thermal correction to Energy 0.529443 Eh
Thermal correction to Enthalpy 0.530387 Eh
Thermal correction to Gibbs Free Energy 0.439189 Eh
Sum of electronic and zero-point Energies -1155.661833 Eh
Sum of electronic and thermal Energies -1155.633740 Eh
Sum of electronic and thermal Enthalpies -1155.632795 Eh
Sum of electronic and thermal Free Energies -1155.723994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3117 1.0664 0.7080 3.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1014 -142.3599 -151.0638 3.6341 -3.7349 -10.8760

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