GENERAL INFO

Title: 000188020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 14
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: -1676.44671908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5593 -1.5164 -1.0823 7.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1423 -163.5470 -213.9239 -10.4026 17.0920 -6.8001

JOB |

Energies

Energy Value Units
SCF Done: -1676.44665799 Eh
Zero-point correction 0.437552 Eh
Thermal correction to Energy 0.466718 Eh
Thermal correction to Enthalpy 0.467662 Eh
Thermal correction to Gibbs Free Energy 0.381839 Eh
Sum of electronic and zero-point Energies -1676.009106 Eh
Sum of electronic and thermal Energies -1675.979940 Eh
Sum of electronic and thermal Enthalpies -1675.978996 Eh
Sum of electronic and thermal Free Energies -1676.064819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7683 -0.1481 0.5054 7.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2576 -192.8094 -182.0153 -26.3576 -9.4276 -18.7306

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