GENERAL INFO

Title: 000100716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81354
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: -1110.92075748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6031 -3.0062 -1.4514 4.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1013 -139.5109 -145.6411 8.3751 -4.4847 -1.6352

JOB |

Energies

Energy Value Units
SCF Done: -1110.92077196 Eh
Zero-point correction 0.363276 Eh
Thermal correction to Energy 0.385781 Eh
Thermal correction to Enthalpy 0.386725 Eh
Thermal correction to Gibbs Free Energy 0.311347 Eh
Sum of electronic and zero-point Energies -1110.557496 Eh
Sum of electronic and thermal Energies -1110.534991 Eh
Sum of electronic and thermal Enthalpies -1110.534047 Eh
Sum of electronic and thermal Free Energies -1110.609425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6945 3.2509 -0.2999 4.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7540 -141.0322 -143.1463 6.8062 8.3808 3.5884

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