GENERAL INFO

Title: 000102458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -583.000364015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8144 -1.5663 0.6382 1.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3536 -87.3614 -86.4645 -3.4586 0.4669 3.4206

JOB |

Energies

Energy Value Units
SCF Done: -583.000331966 Eh
Zero-point correction 0.320482 Eh
Thermal correction to Energy 0.335174 Eh
Thermal correction to Enthalpy 0.336118 Eh
Thermal correction to Gibbs Free Energy 0.280788 Eh
Sum of electronic and zero-point Energies -582.679850 Eh
Sum of electronic and thermal Energies -582.665158 Eh
Sum of electronic and thermal Enthalpies -582.664214 Eh
Sum of electronic and thermal Free Energies -582.719544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8157 1.5715 -0.6237 1.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3699 -87.3125 -86.3851 3.4335 -0.4343 3.3825

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