GENERAL INFO

Title: 000061346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.921510039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1185 3.3245 -0.0708 3.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9310 -60.5070 -56.8098 7.3105 -0.1449 0.1181

JOB |

Energies

Energy Value Units
SCF Done: -387.921512656 Eh
Zero-point correction 0.199583 Eh
Thermal correction to Energy 0.210834 Eh
Thermal correction to Enthalpy 0.211778 Eh
Thermal correction to Gibbs Free Energy 0.161732 Eh
Sum of electronic and zero-point Energies -387.721930 Eh
Sum of electronic and thermal Energies -387.710679 Eh
Sum of electronic and thermal Enthalpies -387.709735 Eh
Sum of electronic and thermal Free Energies -387.759781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 -3.3248 -0.0012 3.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8289 -60.7777 -56.8064 7.7851 0.0031 0.0017

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