GENERAL INFO

Title: 000271609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O5
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: -921.641065046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5326 1.8641 1.7703 4.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1383 -119.4143 -109.7332 0.3804 3.9813 -1.1333

JOB |

Energies

Energy Value Units
SCF Done: -921.641089905 Eh
Zero-point correction 0.342462 Eh
Thermal correction to Energy 0.362496 Eh
Thermal correction to Enthalpy 0.363440 Eh
Thermal correction to Gibbs Free Energy 0.294019 Eh
Sum of electronic and zero-point Energies -921.298628 Eh
Sum of electronic and thermal Energies -921.278594 Eh
Sum of electronic and thermal Enthalpies -921.277650 Eh
Sum of electronic and thermal Free Energies -921.347071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2972 4.0520 -1.6054 4.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1356 -109.6408 -110.0863 7.0170 2.2131 3.1963

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