GENERAL INFO

Title: 000088111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 8
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: -1148.27830892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1497 -1.0891 1.1680 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0657 -124.0348 -136.0906 -3.7484 -4.5468 -2.3303

JOB |

Energies

Energy Value Units
SCF Done: -1148.27823096 Eh
Zero-point correction 0.374761 Eh
Thermal correction to Energy 0.399918 Eh
Thermal correction to Enthalpy 0.400862 Eh
Thermal correction to Gibbs Free Energy 0.316417 Eh
Sum of electronic and zero-point Energies -1147.903469 Eh
Sum of electronic and thermal Energies -1147.878313 Eh
Sum of electronic and thermal Enthalpies -1147.877369 Eh
Sum of electronic and thermal Free Energies -1147.961814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1048 1.2914 -0.9902 1.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2910 -123.0330 -136.0596 3.2609 5.7959 -0.4005

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