GENERAL INFO

Title: 000232223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.084506300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8768 -1.4285 -1.1743 2.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1347 -88.2209 -88.4789 0.2091 -0.0727 1.7268

JOB |

Energies

Energy Value Units
SCF Done: -620.084171272 Eh
Zero-point correction 0.319999 Eh
Thermal correction to Energy 0.334970 Eh
Thermal correction to Enthalpy 0.335915 Eh
Thermal correction to Gibbs Free Energy 0.278061 Eh
Sum of electronic and zero-point Energies -619.764173 Eh
Sum of electronic and thermal Energies -619.749201 Eh
Sum of electronic and thermal Enthalpies -619.748257 Eh
Sum of electronic and thermal Free Energies -619.806110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 -1.5776 0.9551 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2268 -87.8188 -88.8985 -0.0612 -0.1217 -1.6509

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