GENERAL INFO

Title: 000190835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 5
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: -1001.22801098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9105 -2.0379 -4.2000 5.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8762 -119.9888 -134.6495 8.4903 10.9144 -7.4263

JOB |

Energies

Energy Value Units
SCF Done: -1001.22802645 Eh
Zero-point correction 0.420683 Eh
Thermal correction to Energy 0.443210 Eh
Thermal correction to Enthalpy 0.444154 Eh
Thermal correction to Gibbs Free Energy 0.367658 Eh
Sum of electronic and zero-point Energies -1000.807344 Eh
Sum of electronic and thermal Energies -1000.784816 Eh
Sum of electronic and thermal Enthalpies -1000.783872 Eh
Sum of electronic and thermal Free Energies -1000.860368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9921 -1.8085 -4.2664 5.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4818 -118.9228 -134.9982 7.7420 11.4480 -6.3828

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