GENERAL INFO

Title: 000182209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -505.623016180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9417 -0.3109 -0.1343 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1581 -74.6676 -72.5548 3.8979 3.0772 -0.9918

JOB |

Energies

Energy Value Units
SCF Done: -505.622981720 Eh
Zero-point correction 0.282775 Eh
Thermal correction to Energy 0.299020 Eh
Thermal correction to Enthalpy 0.299965 Eh
Thermal correction to Gibbs Free Energy 0.234867 Eh
Sum of electronic and zero-point Energies -505.340207 Eh
Sum of electronic and thermal Energies -505.323961 Eh
Sum of electronic and thermal Enthalpies -505.323017 Eh
Sum of electronic and thermal Free Energies -505.388115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9400 -0.3028 -0.1817 2.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8056 -74.5065 -72.8057 3.7842 3.7005 -1.2096

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