GENERAL INFO

Title: 000105023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86909
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: -1112.06584077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7312 3.0177 -0.8335 3.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0147 -134.3912 -136.8165 -14.4195 17.4995 -2.2190

JOB |

Energies

Energy Value Units
SCF Done: -1112.06567970 Eh
Zero-point correction 0.384132 Eh
Thermal correction to Energy 0.407936 Eh
Thermal correction to Enthalpy 0.408880 Eh
Thermal correction to Gibbs Free Energy 0.330762 Eh
Sum of electronic and zero-point Energies -1111.681548 Eh
Sum of electronic and thermal Energies -1111.657744 Eh
Sum of electronic and thermal Enthalpies -1111.656799 Eh
Sum of electronic and thermal Free Energies -1111.734917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9693 -2.9453 -0.8476 3.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1895 -136.7574 -137.5314 -13.4300 -17.4939 0.5993

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