GENERAL INFO

Title: 000221917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130378
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: -621.280643160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0605 -1.1849 -0.8579 2.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9285 -92.1638 -89.3591 -3.1678 -0.9045 0.5373

JOB |

Energies

Energy Value Units
SCF Done: -621.280662756 Eh
Zero-point correction 0.341118 Eh
Thermal correction to Energy 0.357992 Eh
Thermal correction to Enthalpy 0.358936 Eh
Thermal correction to Gibbs Free Energy 0.296408 Eh
Sum of electronic and zero-point Energies -620.939545 Eh
Sum of electronic and thermal Energies -620.922671 Eh
Sum of electronic and thermal Enthalpies -620.921726 Eh
Sum of electronic and thermal Free Energies -620.984255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0496 1.2529 0.7842 2.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8307 -92.2943 -89.4125 3.2313 0.7132 0.6620

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