GENERAL INFO

Title: 000097879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62389
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: -695.248428387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6507 -1.7026 -0.9869 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1210 -105.1636 -89.9145 -7.2901 -4.1807 2.2599

JOB |

Energies

Energy Value Units
SCF Done: -695.248438202 Eh
Zero-point correction 0.319393 Eh
Thermal correction to Energy 0.338448 Eh
Thermal correction to Enthalpy 0.339392 Eh
Thermal correction to Gibbs Free Energy 0.268448 Eh
Sum of electronic and zero-point Energies -694.929046 Eh
Sum of electronic and thermal Energies -694.909991 Eh
Sum of electronic and thermal Enthalpies -694.909046 Eh
Sum of electronic and thermal Free Energies -694.979991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7513 -1.7907 -0.5669 2.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6738 -100.5277 -93.0932 -9.5594 -1.6230 5.2092

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