GENERAL INFO

Title: 000092869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -544.944537327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8128 0.1729 0.3663 1.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0333 -80.6896 -82.3959 4.2218 0.1132 -0.0626

JOB |

Energies

Energy Value Units
SCF Done: -544.944542936 Eh
Zero-point correction 0.319029 Eh
Thermal correction to Energy 0.331822 Eh
Thermal correction to Enthalpy 0.332766 Eh
Thermal correction to Gibbs Free Energy 0.281595 Eh
Sum of electronic and zero-point Energies -544.625514 Eh
Sum of electronic and thermal Energies -544.612721 Eh
Sum of electronic and thermal Enthalpies -544.611777 Eh
Sum of electronic and thermal Free Energies -544.662948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8143 -0.1529 -0.3683 1.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1337 -80.5964 -82.3956 -4.2217 -0.1132 -0.0631

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