GENERAL INFO

Title: 000088748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -999.187812847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0660 -2.5687 -2.3244 3.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8353 -125.4958 -128.9354 -14.1554 -14.0430 15.5521

JOB |

Energies

Energy Value Units
SCF Done: -999.187780282 Eh
Zero-point correction 0.391069 Eh
Thermal correction to Energy 0.414941 Eh
Thermal correction to Enthalpy 0.415885 Eh
Thermal correction to Gibbs Free Energy 0.335187 Eh
Sum of electronic and zero-point Energies -998.796711 Eh
Sum of electronic and thermal Energies -998.772839 Eh
Sum of electronic and thermal Enthalpies -998.771895 Eh
Sum of electronic and thermal Free Energies -998.852593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 -2.6509 2.2309 3.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2308 -125.0924 -129.7742 14.0712 -13.7027 -15.1966

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