GENERAL INFO

Title: 000144460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 3
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: -695.167842496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9403 -2.7308 2.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0797 -91.5149 -98.0890 0.0002 0.0000 2.3946

JOB |

Energies

Energy Value Units
SCF Done: -695.167881719 Eh
Zero-point correction 0.319076 Eh
Thermal correction to Energy 0.336331 Eh
Thermal correction to Enthalpy 0.337275 Eh
Thermal correction to Gibbs Free Energy 0.276126 Eh
Sum of electronic and zero-point Energies -694.848806 Eh
Sum of electronic and thermal Energies -694.831551 Eh
Sum of electronic and thermal Enthalpies -694.830606 Eh
Sum of electronic and thermal Free Energies -694.891756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.1241 2.6602 2.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0778 -91.2168 -98.5510 -0.0001 -0.0001 -1.8892

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