GENERAL INFO

Title: 000291418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O6
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: -996.797286003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8290 0.7114 0.3618 1.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6166 -120.6469 -106.4179 2.7654 4.6178 -5.8316

JOB |

Energies

Energy Value Units
SCF Done: -996.797292586 Eh
Zero-point correction 0.342239 Eh
Thermal correction to Energy 0.366508 Eh
Thermal correction to Enthalpy 0.367452 Eh
Thermal correction to Gibbs Free Energy 0.283830 Eh
Sum of electronic and zero-point Energies -996.455054 Eh
Sum of electronic and thermal Energies -996.430785 Eh
Sum of electronic and thermal Enthalpies -996.429841 Eh
Sum of electronic and thermal Free Energies -996.513463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8675 -0.1349 0.7434 1.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1569 -108.1181 -118.9422 0.0980 7.7055 -3.9359

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