GENERAL INFO

Title: 000110661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.650573188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2113 -0.1597 0.6762 2.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2013 -77.8060 -79.0974 0.2741 5.2714 0.9784

JOB |

Energies

Energy Value Units
SCF Done: -579.650569110 Eh
Zero-point correction 0.268993 Eh
Thermal correction to Energy 0.282065 Eh
Thermal correction to Enthalpy 0.283009 Eh
Thermal correction to Gibbs Free Energy 0.230761 Eh
Sum of electronic and zero-point Energies -579.381576 Eh
Sum of electronic and thermal Energies -579.368505 Eh
Sum of electronic and thermal Enthalpies -579.367560 Eh
Sum of electronic and thermal Free Energies -579.419808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2136 0.0219 -0.6855 2.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0806 -77.8693 -79.1784 -1.0039 5.3582 -0.5525

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