GENERAL INFO

Title: 000226596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.864380074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9260 1.2041 1.3029 2.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3357 -80.0815 -81.3800 -4.0713 -0.9413 -6.5614

JOB |

Energies

Energy Value Units
SCF Done: -580.864399089 Eh
Zero-point correction 0.289782 Eh
Thermal correction to Energy 0.305213 Eh
Thermal correction to Enthalpy 0.306157 Eh
Thermal correction to Gibbs Free Energy 0.245748 Eh
Sum of electronic and zero-point Energies -580.574617 Eh
Sum of electronic and thermal Energies -580.559186 Eh
Sum of electronic and thermal Enthalpies -580.558242 Eh
Sum of electronic and thermal Free Energies -580.618651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4470 -1.4396 1.3162 2.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5716 -82.6914 -81.5420 -3.2290 -1.3679 6.4404

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