GENERAL INFO

Title: 000111649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -543.699310703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3690 -1.1920 -1.7642 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8661 -74.3071 -80.5834 5.8954 4.7017 -0.1875

JOB |

Energies

Energy Value Units
SCF Done: -543.699328511 Eh
Zero-point correction 0.286642 Eh
Thermal correction to Energy 0.303249 Eh
Thermal correction to Enthalpy 0.304193 Eh
Thermal correction to Gibbs Free Energy 0.238286 Eh
Sum of electronic and zero-point Energies -543.412687 Eh
Sum of electronic and thermal Energies -543.396080 Eh
Sum of electronic and thermal Enthalpies -543.395136 Eh
Sum of electronic and thermal Free Energies -543.461043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3590 -1.0692 -1.8544 3.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6863 -74.6144 -80.5280 6.1855 5.0988 0.3371

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