GENERAL INFO

Title: 000111234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -584.176462631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3294 -3.6155 0.4727 3.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6663 -93.7522 -89.6515 -14.8157 0.3215 1.2873

JOB |

Energies

Energy Value Units
SCF Done: -584.176530692 Eh
Zero-point correction 0.338726 Eh
Thermal correction to Energy 0.357151 Eh
Thermal correction to Enthalpy 0.358095 Eh
Thermal correction to Gibbs Free Energy 0.289538 Eh
Sum of electronic and zero-point Energies -583.837804 Eh
Sum of electronic and thermal Energies -583.819379 Eh
Sum of electronic and thermal Enthalpies -583.818435 Eh
Sum of electronic and thermal Free Energies -583.886993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3751 -3.6267 -0.1318 3.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7369 -94.5177 -89.3975 -15.1200 -2.0246 0.1927

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