GENERAL INFO

Title: 000062080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1000.32395876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 -1.5899 3.0057 3.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4647 -121.3016 -121.9743 -6.6289 10.8029 7.6524

JOB |

Energies

Energy Value Units
SCF Done: -1000.32391109 Eh
Zero-point correction 0.409952 Eh
Thermal correction to Energy 0.433047 Eh
Thermal correction to Enthalpy 0.433992 Eh
Thermal correction to Gibbs Free Energy 0.355004 Eh
Sum of electronic and zero-point Energies -999.913959 Eh
Sum of electronic and thermal Energies -999.890864 Eh
Sum of electronic and thermal Enthalpies -999.889919 Eh
Sum of electronic and thermal Free Energies -999.968907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 1.2076 -3.1679 3.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9765 -119.2659 -123.5878 5.3992 -11.9662 7.0431

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