GENERAL INFO

Title: 000187107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1110.97225285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0239 0.1894 -1.2270 1.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3343 -136.9355 -139.5988 4.8999 -15.8579 -10.9898

JOB |

Energies

Energy Value Units
SCF Done: -1110.97218001 Eh
Zero-point correction 0.360864 Eh
Thermal correction to Energy 0.385299 Eh
Thermal correction to Enthalpy 0.386243 Eh
Thermal correction to Gibbs Free Energy 0.302837 Eh
Sum of electronic and zero-point Energies -1110.611316 Eh
Sum of electronic and thermal Energies -1110.586881 Eh
Sum of electronic and thermal Enthalpies -1110.585937 Eh
Sum of electronic and thermal Free Energies -1110.669343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 0.0527 1.2402 1.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1462 -139.3791 -137.3798 -3.2350 -15.8768 10.9451

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