GENERAL INFO

Title: 000120868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92810
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: -1110.91883388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6367 -1.1266 0.5696 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7694 -125.3352 -140.7386 1.1064 -4.9805 9.4792

JOB |

Energies

Energy Value Units
SCF Done: -1110.91884216 Eh
Zero-point correction 0.362237 Eh
Thermal correction to Energy 0.386667 Eh
Thermal correction to Enthalpy 0.387612 Eh
Thermal correction to Gibbs Free Energy 0.306035 Eh
Sum of electronic and zero-point Energies -1110.556605 Eh
Sum of electronic and thermal Energies -1110.532175 Eh
Sum of electronic and thermal Enthalpies -1110.531231 Eh
Sum of electronic and thermal Free Energies -1110.612807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5818 -1.1301 -0.7031 2.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2249 -124.8495 -141.8926 -0.5234 -4.3767 -9.1674

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