GENERAL INFO

Title: 000298277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O6
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: -1072.86025245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5154 1.5018 2.5765 3.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3049 -140.1045 -118.9584 11.9943 4.9266 -15.4129

JOB |

Energies

Energy Value Units
SCF Done: -1072.86024479 Eh
Zero-point correction 0.358145 Eh
Thermal correction to Energy 0.379891 Eh
Thermal correction to Enthalpy 0.380835 Eh
Thermal correction to Gibbs Free Energy 0.306577 Eh
Sum of electronic and zero-point Energies -1072.502100 Eh
Sum of electronic and thermal Energies -1072.480354 Eh
Sum of electronic and thermal Enthalpies -1072.479409 Eh
Sum of electronic and thermal Free Energies -1072.553668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3919 -1.4857 2.6545 3.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0583 -139.9535 -118.3429 13.1733 -4.3334 14.4708

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