GENERAL INFO

Title: 000080165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.148337534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 -2.8688 -0.0231 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2400 -88.9402 -81.4277 1.0294 0.0180 -0.0348

JOB |

Energies

Energy Value Units
SCF Done: -546.148337300 Eh
Zero-point correction 0.333692 Eh
Thermal correction to Energy 0.351350 Eh
Thermal correction to Enthalpy 0.352294 Eh
Thermal correction to Gibbs Free Energy 0.285477 Eh
Sum of electronic and zero-point Energies -545.814645 Eh
Sum of electronic and thermal Energies -545.796988 Eh
Sum of electronic and thermal Enthalpies -545.796043 Eh
Sum of electronic and thermal Free Energies -545.862860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0294 -2.8688 0.0056 2.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2328 -89.0120 -81.4276 -1.0356 0.0106 0.0130

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