GENERAL INFO

Title: 000256360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162896
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: -996.724305301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1279 0.5703 -3.0761 3.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8855 -116.5309 -119.3793 -17.9520 -8.7398 -5.2721

JOB |

Energies

Energy Value Units
SCF Done: -996.724297014 Eh
Zero-point correction 0.339577 Eh
Thermal correction to Energy 0.363886 Eh
Thermal correction to Enthalpy 0.364830 Eh
Thermal correction to Gibbs Free Energy 0.280956 Eh
Sum of electronic and zero-point Energies -996.384720 Eh
Sum of electronic and thermal Energies -996.360411 Eh
Sum of electronic and thermal Enthalpies -996.359467 Eh
Sum of electronic and thermal Free Energies -996.443341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2915 2.8497 -1.6894 3.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4251 -118.8808 -116.1575 -7.7940 -18.5277 -4.1535

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