GENERAL INFO

Title: 000062852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44135
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: -1000.32216926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6990 -3.9598 -2.7210 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7948 -118.5307 -121.8922 13.1202 18.1689 2.9621

JOB |

Energies

Energy Value Units
SCF Done: -1000.32213305 Eh
Zero-point correction 0.410040 Eh
Thermal correction to Energy 0.434458 Eh
Thermal correction to Enthalpy 0.435402 Eh
Thermal correction to Gibbs Free Energy 0.352712 Eh
Sum of electronic and zero-point Energies -999.912093 Eh
Sum of electronic and thermal Energies -999.887675 Eh
Sum of electronic and thermal Enthalpies -999.886731 Eh
Sum of electronic and thermal Free Energies -999.969421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6595 3.8665 2.8613 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2194 -118.7635 -120.8021 -12.6577 -18.8369 3.5051

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