GENERAL INFO

Title: 000245378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O5
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: -845.559984571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1274 -3.3759 1.0381 3.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7556 -101.5803 -111.9399 3.2087 -5.1078 1.3466

JOB |

Energies

Energy Value Units
SCF Done: -845.559924781 Eh
Zero-point correction 0.327163 Eh
Thermal correction to Energy 0.348328 Eh
Thermal correction to Enthalpy 0.349272 Eh
Thermal correction to Gibbs Free Energy 0.274982 Eh
Sum of electronic and zero-point Energies -845.232761 Eh
Sum of electronic and thermal Energies -845.211597 Eh
Sum of electronic and thermal Enthalpies -845.210653 Eh
Sum of electronic and thermal Free Energies -845.284943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2052 3.4838 0.3949 3.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4908 -102.4142 -111.1449 3.7909 3.9934 -2.7908

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