GENERAL INFO

Title: 000006490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -696.442290600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 2.1875 -2.0068 3.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2501 -90.2289 -97.4359 4.6106 -4.2804 3.4731

JOB |

Energies

Energy Value Units
SCF Done: -696.442180807 Eh
Zero-point correction 0.340969 Eh
Thermal correction to Energy 0.359637 Eh
Thermal correction to Enthalpy 0.360581 Eh
Thermal correction to Gibbs Free Energy 0.293989 Eh
Sum of electronic and zero-point Energies -696.101212 Eh
Sum of electronic and thermal Energies -696.082544 Eh
Sum of electronic and thermal Enthalpies -696.081599 Eh
Sum of electronic and thermal Free Energies -696.148192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9930 -2.6615 1.4324 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1051 -92.8562 -95.4003 -5.6270 2.9000 5.1337

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