GENERAL INFO

Title: 000219315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.311625996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5409 -1.1327 1.2664 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3449 -87.0267 -91.6464 3.8389 -5.1432 6.2623

JOB |

Energies

Energy Value Units
SCF Done: -621.311603076 Eh
Zero-point correction 0.337418 Eh
Thermal correction to Energy 0.356046 Eh
Thermal correction to Enthalpy 0.356990 Eh
Thermal correction to Gibbs Free Energy 0.287221 Eh
Sum of electronic and zero-point Energies -620.974185 Eh
Sum of electronic and thermal Energies -620.955557 Eh
Sum of electronic and thermal Enthalpies -620.954613 Eh
Sum of electronic and thermal Free Energies -621.024382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5230 -1.0858 -1.3141 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3198 -86.6470 -92.1897 -3.8089 -5.3308 -6.1501

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