GENERAL INFO

Title: 000224762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O6
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: -999.163289746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2664 -2.3149 -0.2509 4.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5953 -107.4720 -121.2946 -1.9654 0.8211 -5.6642

JOB |

Energies

Energy Value Units
SCF Done: -999.163187296 Eh
Zero-point correction 0.388151 Eh
Thermal correction to Energy 0.412078 Eh
Thermal correction to Enthalpy 0.413022 Eh
Thermal correction to Gibbs Free Energy 0.330333 Eh
Sum of electronic and zero-point Energies -998.775036 Eh
Sum of electronic and thermal Energies -998.751109 Eh
Sum of electronic and thermal Enthalpies -998.750165 Eh
Sum of electronic and thermal Free Energies -998.832854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7704 2.8908 0.2354 4.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2200 -126.5905 -121.3540 0.8643 5.6889 0.0398

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