GENERAL INFO

Title: 000195312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118647
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: -999.131320768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7308 0.5872 0.3313 0.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6077 -121.6739 -115.0002 -12.3198 3.1953 8.1221

JOB |

Energies

Energy Value Units
SCF Done: -999.131366117 Eh
Zero-point correction 0.387993 Eh
Thermal correction to Energy 0.411627 Eh
Thermal correction to Enthalpy 0.412571 Eh
Thermal correction to Gibbs Free Energy 0.331862 Eh
Sum of electronic and zero-point Energies -998.743373 Eh
Sum of electronic and thermal Energies -998.719739 Eh
Sum of electronic and thermal Enthalpies -998.718795 Eh
Sum of electronic and thermal Free Energies -998.799504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8679 0.1237 0.4692 0.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2505 -120.1069 -121.1850 -4.8008 8.7932 9.7394

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