GENERAL INFO

Title: 000227195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O6
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: -998.027473883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1344 -1.7228 -2.1182 2.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6502 -133.3400 -115.9655 6.6895 -10.3917 3.2507

JOB |

Energies

Energy Value Units
SCF Done: -998.027469714 Eh
Zero-point correction 0.363292 Eh
Thermal correction to Energy 0.387958 Eh
Thermal correction to Enthalpy 0.388902 Eh
Thermal correction to Gibbs Free Energy 0.301113 Eh
Sum of electronic and zero-point Energies -997.664178 Eh
Sum of electronic and thermal Energies -997.639512 Eh
Sum of electronic and thermal Enthalpies -997.638568 Eh
Sum of electronic and thermal Free Energies -997.726357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1135 1.7972 2.0567 2.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7531 -133.0019 -116.3019 -6.4007 10.6393 3.6961

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