GENERAL INFO

Title: 000016940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2
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: -620.092542691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3129 1.2523 -0.7246 1.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1968 -93.3139 -86.6762 -6.9876 3.1488 2.9051

JOB |

Energies

Energy Value Units
SCF Done: -620.092525782 Eh
Zero-point correction 0.315354 Eh
Thermal correction to Energy 0.333361 Eh
Thermal correction to Enthalpy 0.334305 Eh
Thermal correction to Gibbs Free Energy 0.264311 Eh
Sum of electronic and zero-point Energies -619.777172 Eh
Sum of electronic and thermal Energies -619.759165 Eh
Sum of electronic and thermal Enthalpies -619.758220 Eh
Sum of electronic and thermal Free Energies -619.828215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 -1.2793 0.6857 1.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9356 -93.7621 -86.4543 6.8745 -2.8849 2.7013

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