GENERAL INFO

Title: 000155564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1112.07590196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7698 -2.0445 1.9224 4.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3827 -135.1741 -144.7397 14.0216 -6.2564 -3.6288

JOB |

Energies

Energy Value Units
SCF Done: -1112.07586238 Eh
Zero-point correction 0.385146 Eh
Thermal correction to Energy 0.407301 Eh
Thermal correction to Enthalpy 0.408245 Eh
Thermal correction to Gibbs Free Energy 0.336144 Eh
Sum of electronic and zero-point Energies -1111.690717 Eh
Sum of electronic and thermal Energies -1111.668561 Eh
Sum of electronic and thermal Enthalpies -1111.667617 Eh
Sum of electronic and thermal Free Energies -1111.739718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6802 -1.9401 -2.1867 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3508 -134.9281 -145.1517 -14.5245 -5.0854 3.0082

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