GENERAL INFO

Title: 000117113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.756973518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2634 -0.0928 -0.0445 0.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1828 -81.7334 -77.4803 -4.4805 0.4560 2.7286

JOB |

Energies

Energy Value Units
SCF Done: -580.756901712 Eh
Zero-point correction 0.285959 Eh
Thermal correction to Energy 0.302222 Eh
Thermal correction to Enthalpy 0.303167 Eh
Thermal correction to Gibbs Free Energy 0.241713 Eh
Sum of electronic and zero-point Energies -580.470943 Eh
Sum of electronic and thermal Energies -580.454679 Eh
Sum of electronic and thermal Enthalpies -580.453735 Eh
Sum of electronic and thermal Free Energies -580.515188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2585 0.1096 -0.0353 0.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8806 -81.3936 -78.1980 -4.0256 -0.9323 -3.1712

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