GENERAL INFO

Title: 000104471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109180
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: -580.805185276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3719 -0.0996 -0.3390 0.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1860 -77.0760 -82.5847 -1.5801 -4.9724 -2.5923

JOB |

Energies

Energy Value Units
SCF Done: -580.805212051 Eh
Zero-point correction 0.288736 Eh
Thermal correction to Energy 0.303693 Eh
Thermal correction to Enthalpy 0.304637 Eh
Thermal correction to Gibbs Free Energy 0.246454 Eh
Sum of electronic and zero-point Energies -580.516476 Eh
Sum of electronic and thermal Energies -580.501519 Eh
Sum of electronic and thermal Enthalpies -580.500575 Eh
Sum of electronic and thermal Free Energies -580.558758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3649 -0.1327 0.3362 0.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3378 -77.3978 -82.0335 2.0028 -5.0077 2.8296

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