GENERAL INFO

Title: 000170151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -1076.43427787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5345 -0.5627 -4.3974 4.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2975 -148.6397 -131.2956 9.4940 -16.0833 0.8157

JOB |

Energies

Energy Value Units
SCF Done: -1076.43413864 Eh
Zero-point correction 0.423577 Eh
Thermal correction to Energy 0.447971 Eh
Thermal correction to Enthalpy 0.448915 Eh
Thermal correction to Gibbs Free Energy 0.369267 Eh
Sum of electronic and zero-point Energies -1076.010561 Eh
Sum of electronic and thermal Energies -1075.986168 Eh
Sum of electronic and thermal Enthalpies -1075.985224 Eh
Sum of electronic and thermal Free Energies -1076.064872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5360 -1.9492 3.9811 4.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2750 -146.1591 -132.5379 -5.2032 -18.2366 -4.9820

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