GENERAL INFO

Title: 000153001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 5
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: -1081.01655093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0459 3.3554 -0.9673 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6162 -142.1912 -146.8131 2.1088 10.0756 -0.3057

JOB |

Energies

Energy Value Units
SCF Done: -1081.01654238 Eh
Zero-point correction 0.494727 Eh
Thermal correction to Energy 0.523981 Eh
Thermal correction to Enthalpy 0.524926 Eh
Thermal correction to Gibbs Free Energy 0.428543 Eh
Sum of electronic and zero-point Energies -1080.521816 Eh
Sum of electronic and thermal Energies -1080.492561 Eh
Sum of electronic and thermal Enthalpies -1080.491617 Eh
Sum of electronic and thermal Free Energies -1080.587999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1897 -3.3526 -0.9620 3.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0259 -142.2540 -147.0978 2.4370 -10.0081 1.0509

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