GENERAL INFO

Title: 000085960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 4
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: -770.240768434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.8159 0.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6848 -95.3417 -91.8180 -11.3117 -0.0051 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -770.240768227 Eh
Zero-point correction 0.323930 Eh
Thermal correction to Energy 0.343356 Eh
Thermal correction to Enthalpy 0.344300 Eh
Thermal correction to Gibbs Free Energy 0.271284 Eh
Sum of electronic and zero-point Energies -769.916838 Eh
Sum of electronic and thermal Energies -769.897412 Eh
Sum of electronic and thermal Enthalpies -769.896468 Eh
Sum of electronic and thermal Free Energies -769.969484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.8159 0.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5813 -95.4452 -91.6919 11.5750 -0.0051 0.0010

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