GENERAL INFO

Title: 000085703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54083
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: -579.646200793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4196 -2.9217 3.0816 5.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4307 -82.3823 -79.0253 -12.6649 10.8963 4.1042

JOB |

Energies

Energy Value Units
SCF Done: -579.646202109 Eh
Zero-point correction 0.266464 Eh
Thermal correction to Energy 0.281211 Eh
Thermal correction to Enthalpy 0.282155 Eh
Thermal correction to Gibbs Free Energy 0.223352 Eh
Sum of electronic and zero-point Energies -579.379738 Eh
Sum of electronic and thermal Energies -579.364991 Eh
Sum of electronic and thermal Enthalpies -579.364047 Eh
Sum of electronic and thermal Free Energies -579.422850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3169 2.7482 3.3426 5.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9547 -82.7118 -79.5496 -12.2951 -11.9604 -4.8280

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