GENERAL INFO

Title: 000106746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86380
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: -580.866960674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6724 -1.3044 -0.7144 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6258 -81.3007 -79.9745 9.5156 5.5568 -0.8907

JOB |

Energies

Energy Value Units
SCF Done: -580.866975364 Eh
Zero-point correction 0.290190 Eh
Thermal correction to Energy 0.304353 Eh
Thermal correction to Enthalpy 0.305297 Eh
Thermal correction to Gibbs Free Energy 0.248642 Eh
Sum of electronic and zero-point Energies -580.576786 Eh
Sum of electronic and thermal Energies -580.562622 Eh
Sum of electronic and thermal Enthalpies -580.561678 Eh
Sum of electronic and thermal Free Energies -580.618333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6667 -1.3084 0.7202 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6421 -81.2880 -80.1036 -9.5874 5.5997 0.9976

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