GENERAL INFO

Title: 000149069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1117.89772558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8920 -0.4737 1.8178 6.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3862 -144.2708 -143.2238 -11.5761 10.8944 -2.3148

JOB |

Energies

Energy Value Units
SCF Done: -1117.89769326 Eh
Zero-point correction 0.478130 Eh
Thermal correction to Energy 0.506400 Eh
Thermal correction to Enthalpy 0.507344 Eh
Thermal correction to Gibbs Free Energy 0.413893 Eh
Sum of electronic and zero-point Energies -1117.419563 Eh
Sum of electronic and thermal Energies -1117.391293 Eh
Sum of electronic and thermal Enthalpies -1117.390349 Eh
Sum of electronic and thermal Free Energies -1117.483801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8765 0.2136 1.9131 6.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.0397 -145.0833 -142.9239 -10.2941 -13.8997 1.8357

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