GENERAL INFO

Title: 000107600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84891
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: -579.628198237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3061 -0.8046 2.6514 2.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5889 -86.0122 -80.5184 -8.3022 -9.9465 -0.4134

JOB |

Energies

Energy Value Units
SCF Done: -579.628152566 Eh
Zero-point correction 0.262801 Eh
Thermal correction to Energy 0.279303 Eh
Thermal correction to Enthalpy 0.280247 Eh
Thermal correction to Gibbs Free Energy 0.214574 Eh
Sum of electronic and zero-point Energies -579.365352 Eh
Sum of electronic and thermal Energies -579.348850 Eh
Sum of electronic and thermal Enthalpies -579.347905 Eh
Sum of electronic and thermal Free Energies -579.413578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3573 -0.1748 2.7591 2.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5720 -86.2169 -79.7840 -10.1286 -7.9802 0.8382

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