GENERAL INFO

Title: 000127686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 11
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: -1565.13361019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0304 0.1546 0.0564 2.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3555 -187.9219 -182.3236 -11.9451 28.8221 -14.9964

JOB |

Energies

Energy Value Units
SCF Done: -1565.13355151 Eh
Zero-point correction 0.440259 Eh
Thermal correction to Energy 0.470463 Eh
Thermal correction to Enthalpy 0.471407 Eh
Thermal correction to Gibbs Free Energy 0.375515 Eh
Sum of electronic and zero-point Energies -1564.693293 Eh
Sum of electronic and thermal Energies -1564.663089 Eh
Sum of electronic and thermal Enthalpies -1564.662144 Eh
Sum of electronic and thermal Free Energies -1564.758036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0370 -0.0289 0.0521 2.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0063 -192.7324 -179.0344 -7.7673 -30.9802 11.7440

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