GENERAL INFO

Title: 000180892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -959.655597640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8493 3.6910 -2.4853 4.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1199 -121.7293 -126.4545 5.2325 5.7824 6.3304

JOB |

Energies

Energy Value Units
SCF Done: -959.655512777 Eh
Zero-point correction 0.349118 Eh
Thermal correction to Energy 0.368596 Eh
Thermal correction to Enthalpy 0.369540 Eh
Thermal correction to Gibbs Free Energy 0.303871 Eh
Sum of electronic and zero-point Energies -959.306394 Eh
Sum of electronic and thermal Energies -959.286917 Eh
Sum of electronic and thermal Enthalpies -959.285973 Eh
Sum of electronic and thermal Free Energies -959.351642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8836 -3.5517 2.6570 4.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1330 -120.7757 -127.2408 -5.5843 -5.3289 5.9481

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