GENERAL INFO

Title: 000102838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81739
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: -770.421738039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1857 -0.1209 -0.2875 0.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2091 -92.6105 -105.2848 4.5072 2.7382 -7.5942

JOB |

Energies

Energy Value Units
SCF Done: -770.421745922 Eh
Zero-point correction 0.324641 Eh
Thermal correction to Energy 0.344459 Eh
Thermal correction to Enthalpy 0.345403 Eh
Thermal correction to Gibbs Free Energy 0.271601 Eh
Sum of electronic and zero-point Energies -770.097105 Eh
Sum of electronic and thermal Energies -770.077287 Eh
Sum of electronic and thermal Enthalpies -770.076343 Eh
Sum of electronic and thermal Free Energies -770.150145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1828 -0.1048 0.2957 0.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2662 -91.7077 -106.0857 -4.3878 3.1728 6.7410

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